The Application of Density Functional Theory in Materials Science

Save this PDF as:
 WORD  PNG  TXT  JPG

Size: px
Start display at page:

Download "The Application of Density Functional Theory in Materials Science"

Transcription

1 The Application of Density Functional Theory in Materials Science Slide 1

2 Outline Atomistic Modelling Group at MUL Density Functional Theory Numerical Details HPC Cluster at the MU Leoben Applications Slide 2

3 Atomistic MUL Since November 2005 Head: Prof. Claudia Ambrosch-Draxl Researchers Slide 3

4 Atomistic Modelling Since November 2005 Head: Prof. Claudia Ambrosch-Draxl Researchers 1 Full Professor, 1 University Assistant 10 PostDocs 5 PhD's 1 Sysadmin... from 9 different countries... Slide 4

5 Competences Theoretical Solid State Physics Density Functional Theory Molecular Dynamics Computer Code Development code.org/ Slide 5

6 code.org/ Slide 6

7 Competences Theoretical Solid State Physics Density Functional Theory Molecular Dynamics Computer Code Develeopment Materials Physics Superconductors electron phonon coupling YBa2Cu3O6+x Slide 7

8 Competences Theoretical Solid State Physics Density Functional Theory Molecular Dynamics Computer Code Develeopment Materials Physics Superconductors Organic Semiconductors Flexible Solar Cell (LIOS) Slide 8

9 Competences Theoretical Solid State Physics Density Functional Theory Molecular Dynamics Computer Code Develeopment Materials Physics Superconductors Organic Semiconductors Carbon Nanotubes Slide 9

10 Competences Theoretical Solid State Physics Density Functional Theory Molecular Dynamics Computer Code Develeopment Materials Physics Superconductors Organic Semiconductors Carbon Nanotubes Metallic Alloys Slide 10

11 Electronic Structure Problem Coulomb Force = type of bonding Quantum Mechanics + crystal structure elastic constants lattice vibrations band structure Slide 11

12 Many Electron Problem Total Electronic Hamiltonian e Zp+ Many electron Schrödinger equation Slide 12

13 Electron Density as a Loophole Electron Density in a (10,0) single walled Carbon Nano Tube Electron density n(r) is the basic variable Density Functional Theory (DFT) provides rigorous framework All microscopic and macroscopic properties depend on n(r) Slide 13

14 Hohenberg-Kohn Theorem universal functional of the electron density external potential due to atomic nuclei The total energy of a system of interacting electrons is a functional of the density. The energy takes its minimum at the ground state density. Suggestion of Kohn and Sham: exchange correlation energy Slide 14

15 Kohn-Sham Equations the only approximation! Replace the system of interacting electrons by a fictitious system of non interacting electrons with the same density Slide 15

16 Kohn-Sham Equations Self the only approximation! consistency Replace the system of interacting electrons by a fictitious system of non interacting electrons with the same density Slide 16

17 Density Functional Theory (DFT) Walter Kohn Rev. Mod. Phys. 71, 1253 (1999) atomic nuclei electrons DFT Nobelprize 1998 Walter Kohn Slide 17

18 What Can Be Calculated? Structural Properties Lattice Parameters Elastic Constants Atomic Forces, Equilibrium Geometry Surface Relaxations Defect Structures Lattice Dynamics Vibrational Frequencies Phonon DOS, Vibrational Entropy Electron Density Charge Rearrangements Electric Field Gradients Electronic Structure Band Structure Density of States Spectroscopy Photoemission Electron Energy Loss Optical Absorption Dielectric Function Core Level Spectroscopies Raman Scattering Compton Scattering Positron Annihilation Slide 18

19 Numerical Approach Kohn Sham equation (differential eigenvalue equation) Linear expansion in known basis functions Kohn Sham equation Matrix Eigenvalue Equation Hamilton matrix Overlap matrix Slide 19

20 Numerical Approach Slide 20

21 MU Leoben IBM Power 5+ System 74 Computing Nodes 300 Computer Cores about 1000 GByte RAM 9 TByte Storage > 1 TeraFLOP Euro Slide 21

22 MU Leoben Slide 22

23 MU Leoben DS4700 Storage and Fileserver (9 TByte) Slide 23

24 MU Leoben 50 Compute Nodes: p505 Power 5+ Quadcore, 8 16 Gbyte RAM/Node Slide 24

25 MU Leoben 10 Compute Nodes: p55a 2 x Power 5+ Quadcore, 32 Gbyte RAM/Node Slide 25

26 MU Leoben 12 Compute Nodes: JS22 Blades, Power 6 Quadcore, 16 GB RAM/Node Slide 26

27 Job Management Slide 27

28 Job Management IBM LoadLeveller About 20 users Typically 4 16 cores / job Typical run times: 1 day 1 month Slide 28

29 Organic Semiconductors Sample of a 10x10 cm2 white OLED (from HC Starck CleviosTM PH510 PEDOT layer) Samsung ultra thin 0.05mm 4 inch OLED display ( resolution, 100,000:1 contrast, 200cd/m2) Organic Solar Cell (Linz Institute for Solar Cells) The work is part of the National Research Network Interface controlled and functionalized organic films Slide 29

30 Organic -Conjugated Molecules Pentacene (C22H14) OFET Organic Field Effect Transistor Para Sexiphenyl (C36H26) 2.6 nm OLED Organic Light Emitting Diode Slide 30

31 Angle-Resolved Photoemission h (21eV) e 6P(20 3) Slide 31

32 Angle-Resolved Photoemission Koller et al., Science 317, 351 (2007). Slide 32

33 Reconstruction of Molecular Orbitals e h (35eV) kx Slide 33

34 exp e h (35eV) DFT HOMO Reconstruction of Molecular Orbitals exp DFT LUMO kx Puschnig et al., Science 326, 702 (2009). Slide 34

35 Stacking Faults in Steel A C B A B A C B A Industry Project within the MPPE centre Motivation for steel industry partners: Development of TWIP steels which combine high strength with high formability Slide 35

36 Stacking Faults in Steel Reyes Huamantinco, Ruban, Puschnig, Ambrosch Draxl, to be published Slide 36

37 Thank you for your attention! Slide 37

Der Einsatz der Dichtefunktionaltheorie in der Materialphysik: Ein atomistischer Blick auf moderne Werkstoffe

Der Einsatz der Dichtefunktionaltheorie in der Materialphysik: Ein atomistischer Blick auf moderne Werkstoffe Der Einsatz der Dichtefunktionaltheorie in der Materialphysik: Ein atomistischer Blick auf moderne Werkstoffe Slide 1 Inhalt I. Atomistische Modellierung von Materialien II. Dichtefunktionaltheorie (DFT)

More information

Introduction OLEDs OTFTs OPVC Summary. Organic Electronics. Felix Buth. Walter Schottky Institut, TU München. Joint Advanced Student School 2008

Introduction OLEDs OTFTs OPVC Summary. Organic Electronics. Felix Buth. Walter Schottky Institut, TU München. Joint Advanced Student School 2008 Felix Buth Joint Advanced Student School 2008 Outline 1 Introduction Difference organic/inorganic semiconductors From molecular orbitals to the molecular crystal 2 Organic Light Emitting Diodes Basic Principals

More information

An organic semiconductor is an organic compound that possesses similar

An organic semiconductor is an organic compound that possesses similar MSE 542 Final Term Paper Title: Organic Semiconductor for Flexible Electronics Name: Chunhung Huang Introduction: An organic semiconductor is an organic compound that possesses similar properties to inorganic

More information

Optical Properties of Solids. Claudia Ambrosch-Draxl Chair of Atomistic Modelling and Design of Materials University Leoben, Austria

Optical Properties of Solids. Claudia Ambrosch-Draxl Chair of Atomistic Modelling and Design of Materials University Leoben, Austria Optical Properties of Solids Claudia Ambrosch-Draxl Chair of Atomistic Modelling and Design of Materials University Leoben, Austria Outline Basics Program Examples Outlook light scattering dielectric tensor

More information

Exciton dissociation in solar cells:

Exciton dissociation in solar cells: Exciton dissociation in solar cells: Xiaoyang Zhu Department of Chemistry University of Minnesota, Minneapolis t (fs) 3h! E, k h! Pc Bi e - 1 Acknowledgement Organic semiconductors: Mutthias Muntwiler,

More information

Optics and Spectroscopy at Surfaces and Interfaces

Optics and Spectroscopy at Surfaces and Interfaces Vladimir G. Bordo and Horst-Gunter Rubahn Optics and Spectroscopy at Surfaces and Interfaces WILEY- VCH WILEY-VCH Verlag GmbH & Co. KGaA Contents Preface IX 1 Introduction 1 2 Surfaces and Interfaces 5

More information

Lecture 3: Optical Properties of Bulk and Nano. 5 nm

Lecture 3: Optical Properties of Bulk and Nano. 5 nm Lecture 3: Optical Properties of Bulk and Nano 5 nm First H/W#1 is due Sept. 10 Course Info The Previous Lecture Origin frequency dependence of χ in real materials Lorentz model (harmonic oscillator model)

More information

Lecture 3: Optical Properties of Bulk and Nano. 5 nm

Lecture 3: Optical Properties of Bulk and Nano. 5 nm Lecture 3: Optical Properties of Bulk and Nano 5 nm The Previous Lecture Origin frequency dependence of χ in real materials Lorentz model (harmonic oscillator model) 0 e - n( ) n' n '' n ' = 1 + Nucleus

More information

The Central Equation

The Central Equation The Central Equation Mervyn Roy May 6, 015 1 Derivation of the central equation The single particle Schrödinger equation is, ( H E nk ψ nk = 0, ) ( + v s(r) E nk ψ nk = 0. (1) We can solve Eq. (1) at given

More information

UV-Vis Vis spectroscopy. Electronic absorption spectroscopy

UV-Vis Vis spectroscopy. Electronic absorption spectroscopy UV-Vis Vis spectroscopy Electronic absorption spectroscopy Absortpion spectroscopy Provide information about presence and absence of unsaturated functional groups Useful adjunct to IR Determination of

More information

- particle with kinetic energy E strikes a barrier with height U 0 > E and width L. - classically the particle cannot overcome the barrier

- particle with kinetic energy E strikes a barrier with height U 0 > E and width L. - classically the particle cannot overcome the barrier Tunnel Effect: - particle with kinetic energy E strikes a barrier with height U 0 > E and width L - classically the particle cannot overcome the barrier - quantum mechanically the particle can penetrated

More information

Size effects. Lecture 6 OUTLINE

Size effects. Lecture 6 OUTLINE Size effects 1 MTX9100 Nanomaterials Lecture 6 OUTLINE -Why does size influence the material s properties? -How does size influence the material s performance? -Why are properties of nanoscale objects

More information

Graphene a material for the future

Graphene a material for the future Graphene a material for the future by Olav Thorsen What is graphene? What is graphene? Simply put, it is a thin layer of pure carbon What is graphene? Simply put, it is a thin layer of pure carbon It has

More information

Lecture 8: Extrinsic semiconductors - mobility

Lecture 8: Extrinsic semiconductors - mobility Lecture 8: Extrinsic semiconductors - mobility Contents Carrier mobility. Lattice scattering......................... 2.2 Impurity scattering........................ 3.3 Conductivity in extrinsic semiconductors............

More information

Ch. 4: Imperfections in Solids Part 1. Dr. Feras Fraige

Ch. 4: Imperfections in Solids Part 1. Dr. Feras Fraige Ch. 4: Imperfections in Solids Part 1 Dr. Feras Fraige Outline Defects in Solids 0D, Point defects vacancies Interstitials impurities, weight and atomic composition 1D, Dislocations edge screw 2D, Grain

More information

Physics 551: Solid State Physics F. J. Himpsel

Physics 551: Solid State Physics F. J. Himpsel Physics 551: Solid State Physics F. J. Himpsel Background Most of the objects around us are in the solid state. Today s technology relies heavily on new materials, electronics is predominantly solid state.

More information

Electrical Conductivity

Electrical Conductivity Advanced Materials Science - Lab Intermediate Physics University of Ulm Solid State Physics Department Electrical Conductivity Translated by Michael-Stefan Rill January 20, 2003 CONTENTS 1 Contents 1 Introduction

More information

Thermal unobtainiums? The perfect thermal conductor and the perfect thermal insulator

Thermal unobtainiums? The perfect thermal conductor and the perfect thermal insulator Thermal unobtainiums? The perfect thermal conductor and the perfect thermal insulator David G. Cahill Materials Research Lab and Department of Materials Science and Engineering, U. of Illinois Gratefully

More information

Defects Introduction. Bonding + Structure + Defects. Properties

Defects Introduction. Bonding + Structure + Defects. Properties Defects Introduction Bonding + Structure + Defects Properties The processing determines the defects Composition Bonding type Structure of Crystalline Processing factors Defects Microstructure Types of

More information

The Role of Electric Polarization in Nonlinear optics

The Role of Electric Polarization in Nonlinear optics The Role of Electric Polarization in Nonlinear optics Sumith Doluweera Department of Physics University of Cincinnati Cincinnati, Ohio 45221 Abstract Nonlinear optics became a very active field of research

More information

What is molecular dynamics (MD) simulation and how does it work?

What is molecular dynamics (MD) simulation and how does it work? What is molecular dynamics (MD) simulation and how does it work? A lecture for CHM425/525 Fall 2011 The underlying physical laws necessary for the mathematical theory of a large part of physics and the

More information

THE WAY TO SOMEWHERE. Sub-topics. Diffusion Diffusion processes in industry

THE WAY TO SOMEWHERE. Sub-topics. Diffusion Diffusion processes in industry THE WAY TO SOMEWHERE Sub-topics 1 Diffusion Diffusion processes in industry RATE PROCESSES IN SOLIDS At any temperature different from absolute zero all atoms, irrespective of their state of aggregation

More information

Photoinduced volume change in chalcogenide glasses

Photoinduced volume change in chalcogenide glasses Photoinduced volume change in chalcogenide glasses (Ph.D. thesis points) Rozália Lukács Budapest University of Technology and Economics Department of Theoretical Physics Supervisor: Dr. Sándor Kugler 2010

More information

Free Electron Fermi Gas (Kittel Ch. 6)

Free Electron Fermi Gas (Kittel Ch. 6) Free Electron Fermi Gas (Kittel Ch. 6) Role of Electrons in Solids Electrons are responsible for binding of crystals -- they are the glue that hold the nuclei together Types of binding (see next slide)

More information

Electronic Structure Methods. by Daniel Rohr Vrije Universiteit Amsterdam

Electronic Structure Methods. by Daniel Rohr Vrije Universiteit Amsterdam Electronic Structure Methods by Daniel Rohr Vrije Universiteit Amsterdam drohr@few.vu.nl References WFT Szaboo & Ostlund Modern Quantum Chemistry Helgaker, Jørgensen & Olsen Molecular Electronic-Structure

More information

Lecture 1: Basic Concepts on Absorption and Fluorescence

Lecture 1: Basic Concepts on Absorption and Fluorescence Lecture 1: Basic Concepts on Absorption and Fluorescence Nicholas G. James Cell and Molecular Biology University of Hawaii at Manoa, Honolulu The Goal The emission of light after absorption of an outside

More information

Energy Transport. Focus on heat transfer. Heat Transfer Mechanisms: Conduction Radiation Convection (mass movement of fluids)

Energy Transport. Focus on heat transfer. Heat Transfer Mechanisms: Conduction Radiation Convection (mass movement of fluids) Energy Transport Focus on heat transfer Heat Transfer Mechanisms: Conduction Radiation Convection (mass movement of fluids) Conduction Conduction heat transfer occurs only when there is physical contact

More information

Chapter 5: Diffusion. 5.1 Steady-State Diffusion

Chapter 5: Diffusion. 5.1 Steady-State Diffusion : Diffusion Diffusion: the movement of particles in a solid from an area of high concentration to an area of low concentration, resulting in the uniform distribution of the substance Diffusion is process

More information

NMR and IR spectra & vibrational analysis

NMR and IR spectra & vibrational analysis Lab 5: NMR and IR spectra & vibrational analysis A brief theoretical background 1 Some of the available chemical quantum methods for calculating NMR chemical shifts are based on the Hartree-Fock self-consistent

More information

Chapter 12 Elasticity

Chapter 12 Elasticity If I have seen further than other men, it is because I stood on the shoulders of giants. Isaac Newton 12.1 The Atomic Nature of Elasticity Elasticity is that property of a body by which it experiences

More information

Nanoelectronics 09. Atsufumi Hirohata Department of Electronics. Quick Review over the Last Lecture

Nanoelectronics 09. Atsufumi Hirohata Department of Electronics. Quick Review over the Last Lecture Nanoelectronics 09 Atsufumi Hirohata Department of Electronics 12:00 Wednesday, 4/February/2015 (P/L 006) Quick Review over the Last Lecture ( Field effect transistor (FET) ): ( Drain ) current increases

More information

Applications of Quantum Chemistry HΨ = EΨ

Applications of Quantum Chemistry HΨ = EΨ Applications of Quantum Chemistry HΨ = EΨ Areas of Application Explaining observed phenomena (e.g., spectroscopy) Simulation and modeling: make predictions New techniques/devices use special quantum properties

More information

High Open Circuit Voltage of MQW Amorphous Silicon Photovoltaic Structures

High Open Circuit Voltage of MQW Amorphous Silicon Photovoltaic Structures High Open Circuit Voltage of MQW Amorphous Silicon Photovoltaic Structures ARGYRIOS C. VARONIDES Physics and EE Department University of Scranton 800 Linden Street, Scranton PA, 18510 United States Abstract:

More information

Chemical Synthesis. Overview. Chemical Synthesis of Nanocrystals. Self-Assembly of Nanocrystals. Example: Cu 146 Se 73 (PPh 3 ) 30

Chemical Synthesis. Overview. Chemical Synthesis of Nanocrystals. Self-Assembly of Nanocrystals. Example: Cu 146 Se 73 (PPh 3 ) 30 Chemical Synthesis Spontaneous organization of molecules into stable, structurally well-defined aggregates at the nanometer length scale. Overview The 1-100 nm nanoscale length is in between traditional

More information

The General Properties of Si, Ge, SiGe, SiO 2 and Si 3 N 4 June 2002

The General Properties of Si, Ge, SiGe, SiO 2 and Si 3 N 4 June 2002 The neral Properties of,,, O 2 and 3 N 4 June 2002 Virginia Semiconductor 1501 Powhatan Street, Fredericksburg, VA 22401-4647 USA Phone: (540) 373-2900, FAX (540) 371-0371 www.virginiasemi.com, tech@virginiasemi.com

More information

2. Molecular stucture/basic

2. Molecular stucture/basic 2. Molecular stucture/basic spectroscopy The electromagnetic spectrum Spectral region for atomic and molecular spectroscopy E. Hecht (2nd Ed.) Optics, Addison-Wesley Publishing Company,1987 Spectral regions

More information

Semiconductor Physics

Semiconductor Physics 10p PhD Course Semiconductor Physics 18 Lectures Nov-Dec 2011 and Jan Feb 2012 Literature Semiconductor Physics K. Seeger The Physics of Semiconductors Grundmann Basic Semiconductors Physics - Hamaguchi

More information

Matter, Materials, Crystal Structure and Bonding. Chris J. Pickard

Matter, Materials, Crystal Structure and Bonding. Chris J. Pickard Matter, Materials, Crystal Structure and Bonding Chris J. Pickard Why should a theorist care? Where the atoms are determines what they do Where the atoms can be determines what we can do Overview of Structure

More information

Optical Hyperdoping: Transforming Semiconductor Band Structure for Solar Energy Harvesting

Optical Hyperdoping: Transforming Semiconductor Band Structure for Solar Energy Harvesting Optical Hyperdoping: Transforming Semiconductor Band Structure for Solar Energy Harvesting 3G Solar Technologies Multidisciplinary Workshop MRS Spring Meeting San Francisco, CA, 5 April 2010 Michael P.

More information

Problem Set 6 UV-Vis Absorption Spectroscopy. 13-1. Express the following absorbances in terms of percent transmittance:

Problem Set 6 UV-Vis Absorption Spectroscopy. 13-1. Express the following absorbances in terms of percent transmittance: Problem Set 6 UV-Vis Absorption Spectroscopy 13-1. Express the following absorbances in terms of percent transmittance: a 0.051 b 0.918 c 0.379 d 0.261 e 0.485 f 0.072 A = log P o /P = log1/t = - log T

More information

Materials Science and Engineering Department MSE , Sample Test #1, Spring 2010

Materials Science and Engineering Department MSE , Sample Test #1, Spring 2010 Materials Science and Engineering Department MSE 200-001, Sample Test #1, Spring 2010 ID number First letter of your last name: Name: No notes, books, or information stored in calculator memories may be

More information

Electron Microscopy 3. SEM. Image formation, detection, resolution, signal to noise ratio, interaction volume, contrasts

Electron Microscopy 3. SEM. Image formation, detection, resolution, signal to noise ratio, interaction volume, contrasts Electron Microscopy 3. SEM Image formation, detection, resolution, signal to noise ratio, interaction volume, contrasts 3-1 SEM is easy! Just focus and shoot "Photo"!!! Please comment this picture... Any

More information

X-ray photoelectron spectroscopy - An introduction

X-ray photoelectron spectroscopy - An introduction 1 X-ray photoelectron spectroscopy - An introduction Spyros Diplas MENA3100 SINTEF Materials & Chemistry, Department of Materials Physics & Centre of Materials Science and Nanotechnology, Department of

More information

Types of Epitaxy. Homoepitaxy. Heteroepitaxy

Types of Epitaxy. Homoepitaxy. Heteroepitaxy Epitaxy Epitaxial Growth Epitaxy means the growth of a single crystal film on top of a crystalline substrate. For most thin film applications (hard and soft coatings, optical coatings, protective coatings)

More information

Solid State Detectors = Semi-Conductor based Detectors

Solid State Detectors = Semi-Conductor based Detectors Solid State Detectors = Semi-Conductor based Detectors Materials and their properties Energy bands and electronic structure Charge transport and conductivity Boundaries: the p-n junction Charge collection

More information

Master in Condensed Matter Physics. Master académique

Master in Condensed Matter Physics. Master académique Master in Condensed Matter Physics Master académique 2 " A research centered university with a personal atmosphere and multicultural flair " Students at the University of Luxembourg 3 Do it like Einstein,

More information

MASTER OF SCIENCE IN PHYSICS MASTER OF SCIENCES IN PHYSICS (MS PHYS) (LIST OF COURSES BY SEMESTER, THESIS OPTION)

MASTER OF SCIENCE IN PHYSICS MASTER OF SCIENCES IN PHYSICS (MS PHYS) (LIST OF COURSES BY SEMESTER, THESIS OPTION) MASTER OF SCIENCE IN PHYSICS Admission Requirements 1. Possession of a BS degree from a reputable institution or, for non-physics majors, a GPA of 2.5 or better in at least 15 units in the following advanced

More information

phys4.17 Page 1 - under normal conditions (pressure, temperature) graphite is the stable phase of crystalline carbon

phys4.17 Page 1 - under normal conditions (pressure, temperature) graphite is the stable phase of crystalline carbon Covalent Crystals - covalent bonding by shared electrons in common orbitals (as in molecules) - covalent bonds lead to the strongest bound crystals, e.g. diamond in the tetrahedral structure determined

More information

PHY 171/Introduction to Meteorology

PHY 171/Introduction to Meteorology Physics Courses-1 PHY 099/Orientation to Physics 0 course unit Required as an entry course of all first-year and transfer students enrolled in majors offered by the Department of Physics. Topics covered

More information

h e l p s y o u C O N T R O L

h e l p s y o u C O N T R O L contamination analysis for compound semiconductors ANALYTICAL SERVICES B u r i e d d e f e c t s, E v a n s A n a l y t i c a l g r o u p h e l p s y o u C O N T R O L C O N T A M I N A T I O N Contamination

More information

COURSE: PHYSICS DEGREE: COMPUTER ENGINEERING year: 1st SEMESTER: 1st

COURSE: PHYSICS DEGREE: COMPUTER ENGINEERING year: 1st SEMESTER: 1st COURSE: PHYSICS DEGREE: COMPUTER ENGINEERING year: 1st SEMESTER: 1st WEEKLY PROGRAMMING WEE K SESSI ON DESCRIPTION GROUPS GROUPS Special room for LECTU PRAC session RES TICAL (computer classroom, audiovisual

More information

Problem Set 3 Solutions CH332 (SP 06) 1. Skoog problem 15-1 (omit terms (j), (k) and (m)). Draw diagrams as necessary.

Problem Set 3 Solutions CH332 (SP 06) 1. Skoog problem 15-1 (omit terms (j), (k) and (m)). Draw diagrams as necessary. Problem Set 3 Solutions CH332 (SP 06) 1. Skoog problem 15-1 (omit terms (j), (k) and (m)). Draw diagrams as necessary. a) fluorescence Relaxation of an excited state by emission of a photon without a change

More information

Excitons Types, Energy Transfer

Excitons Types, Energy Transfer Excitons Types, Energy Transfer Wannier exciton Charge-transfer exciton Frenkel exciton Exciton Diffusion Exciton Energy Transfer (Förster, Dexter) Handout (for Recitation Discusssion): J.-S. Yang and

More information

Potential Energy Surfaces C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology

Potential Energy Surfaces C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology Potential Energy Surfaces C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology Potential Energy Surfaces A potential energy surface is a mathematical function that gives

More information

Crystalline solids. A solid crystal consists of different atoms arranged in a periodic structure.

Crystalline solids. A solid crystal consists of different atoms arranged in a periodic structure. Crystalline solids A solid crystal consists of different atoms arranged in a periodic structure. Crystals can be formed via various bonding mechanisms: Ionic bonding Covalent bonding Metallic bonding Van

More information

PCV Project: Excitons in Molecular Spectroscopy

PCV Project: Excitons in Molecular Spectroscopy PCV Project: Excitons in Molecular Spectroscopy Introduction The concept of excitons was first introduced by Frenkel (1) in 1931 as a general excitation delocalization mechanism to account for the ability

More information

1. Photon Beam Damage and Charging at Solid Surfaces John H. Thomas III

1. Photon Beam Damage and Charging at Solid Surfaces John H. Thomas III 1. Photon Beam Damage and Charging at Solid Surfaces John H. Thomas III 1. Introduction............................. 2. Electrostatic Charging of Samples in Photoemission Experiments............................

More information

CHAPTER 13 MOLECULAR SPECTROSCOPY

CHAPTER 13 MOLECULAR SPECTROSCOPY CHAPTER 13 MOLECULAR SPECTROSCOPY Our most detailed knowledge of atomic and molecular structure has been obtained from spectroscopy study of the emission, absorption and scattering of electromagnetic radiation

More information

SUPERCONDUCTIVITY. PH 318- Introduction to superconductors 1

SUPERCONDUCTIVITY. PH 318- Introduction to superconductors 1 SUPERCONDUCTIVITY property of complete disappearance of electrical resistance in solids when they are cooled below a characteristic temperature. This temperature is called transition temperature or critical

More information

Diatomic Molecules. Atom -> Molecule. Diatomic Molecules - Lukas Schott

Diatomic Molecules. Atom -> Molecule. Diatomic Molecules - Lukas Schott Diatomic Molecules Atom -> Molecule Outline 1. Introduction and motivation 1. Overview of natural molecules (and sneak preview) 2. Reasons of interest 2. A Brief History of Molecules 3. Born Oppenheim

More information

OLED display. Ying Cao

OLED display. Ying Cao OLED display Ying Cao Outline OLED basics OLED display A novel method of fabrication of flexible OLED display Potentials of OLED Suitable for thin, lightweight, printable displays Broad color range Good

More information

M.Sc., Ph.D., Postdoc(USA) Professor Theoretical Physics pathak@physics.unipune.ern et.in

M.Sc., Ph.D., Postdoc(USA) Professor Theoretical Physics pathak@physics.unipune.ern et.in Name RAJEEV K. PATHAK Qualification Designation Specialization Email M.Sc., Ph.D., Postdoc(USA) Professor Theoretical Physics pathak@physics.unipune.ern et.in Phone 92 202 569 9072, Ext 324 1 Education

More information

It has long been a goal to achieve higher spatial resolution in optical imaging and

It has long been a goal to achieve higher spatial resolution in optical imaging and Nano-optical Imaging using Scattering Scanning Near-field Optical Microscopy Fehmi Yasin, Advisor: Dr. Markus Raschke, Post-doc: Dr. Gregory Andreev, Graduate Student: Benjamin Pollard Department of Physics,

More information

Highlights of Solid State Physics. Man of the Year Nobel Prizes

Highlights of Solid State Physics. Man of the Year Nobel Prizes Highlights of Solid State Physics Man of the Year Nobel Prizes Silicon Technology Moore s Law Gordon Moore Intel Jack Kilby 14 nm 2014 Physics Nobel Prize 2000 Integrated Circuit Electrons in the Conduction

More information

Electron spectroscopy Lecture 1-21. Kai M. Siegbahn (1918 - ) Nobel Price 1981 High resolution Electron Spectroscopy

Electron spectroscopy Lecture 1-21. Kai M. Siegbahn (1918 - ) Nobel Price 1981 High resolution Electron Spectroscopy Electron spectroscopy Lecture 1-21 Kai M. Siegbahn (1918 - ) Nobel Price 1981 High resolution Electron Spectroscopy 653: Electron Spectroscopy urse structure cture 1. Introduction to electron spectroscopies

More information

PHOTOVOLTAIC'S TECHNOLOGY OVERVIEW

PHOTOVOLTAIC'S TECHNOLOGY OVERVIEW PHOTOVOLTAIC'S TECHNOLOGY OVERVIEW Associated Professor, Mechanical Engineering Department Frederick University. 29-30 May 2014 Aphrodite Hills Hotel, Paphos IRENA CYPRUS EVENT CONTENTS Available Technologies

More information

Tobias Märkl. November 16, 2009

Tobias Märkl. November 16, 2009 ,, Tobias Märkl to 1/f November 16, 2009 1 / 33 Content 1 duction to of Statistical Comparison to Other Types of Noise of of 2 Random duction to Random General of, to 1/f 3 4 2 / 33 , to 1/f 3 / 33 What

More information

Plate waves in phononic crystals slabs

Plate waves in phononic crystals slabs Acoustics 8 Paris Plate waves in phononic crystals slabs J.-J. Chen and B. Bonello CNRS and Paris VI University, INSP - 14 rue de Lourmel, 7515 Paris, France chen99nju@gmail.com 41 Acoustics 8 Paris We

More information

Unit 12 Practice Test

Unit 12 Practice Test Name: Class: Date: ID: A Unit 12 Practice Test Multiple Choice Identify the choice that best completes the statement or answers the question. 1) A solid has a very high melting point, great hardness, and

More information

FYS3410 - Vår 2014 (Kondenserte fasers fysikk) http://www.uio.no/studier/emner/matnat/fys/fys3410/v14/index.html

FYS3410 - Vår 2014 (Kondenserte fasers fysikk) http://www.uio.no/studier/emner/matnat/fys/fys3410/v14/index.html FYS3410 - Vår 2014 (Kondenserte fasers fysikk) http://www.uio.no/studier/emner/matnat/fys/fys3410/v14/index.html Pensum: Solid State Physics by Philip Hofmann (Chapters 1-7 and 11) Andrej Kuznetsov delivery

More information

Raman and AFM characterization of carbon nanotube polymer composites Illia Dobryden

Raman and AFM characterization of carbon nanotube polymer composites Illia Dobryden Raman and AFM characterization of carbon nanotube polymer composites Illia Dobryden This project is conducted in High Pressure Spectroscopy Laboratory (Materials Physics group) Supervisor: Professor Alexander

More information

Organic semiconductors

Organic semiconductors Plastic (Organic) Solar Cells: Accomplishments, Challenges, and Strategies Sumit Chaudhary Assistant Professor Department of Electrical and Computer Engineering Materials Science and Engineering Iowa State

More information

Preface Light Microscopy X-ray Diffraction Methods

Preface Light Microscopy X-ray Diffraction Methods Preface xi 1 Light Microscopy 1 1.1 Optical Principles 1 1.1.1 Image Formation 1 1.1.2 Resolution 3 1.1.3 Depth of Field 5 1.1.4 Aberrations 6 1.2 Instrumentation 8 1.2.1 Illumination System 9 1.2.2 Objective

More information

Raman Spectroscopy Study of the Pyrochlore Superconductors KOs 2 O 6 and RbOs 2 O 6

Raman Spectroscopy Study of the Pyrochlore Superconductors KOs 2 O 6 and RbOs 2 O 6 Raman Spectroscopy Study of the Pyrochlore Superconductors KOs 2 O 6 and RbOs 2 O 6 and Joachim Schoenes Institut für Physik der Kondensierten Materie,TU Braunschweig in collaboration with Klaus Doll 1,

More information

DOCTOR OF PHILOSOPHY IN PHYSICS

DOCTOR OF PHILOSOPHY IN PHYSICS DOCTOR OF PHILOSOPHY IN PHYSICS The Doctor of Philosophy in Physics program is designed to provide students with advanced graduate training in physics, which will prepare them for scientific careers in

More information

Capacitance and Ferroelectrics

Capacitance and Ferroelectrics Ram Seshadri MRL 2031, x6129 seshadri@mrl.ucsb.edu; http://www.mrl.ucsb.edu/ seshadri/teach.html Capacitance and Ferroelectrics A voltage V applied across a capacitor of caacitance C allows a quantity

More information

Edited by. C'unter. and David S. Moore. Gauglitz. Handbook of Spectroscopy. Second, Enlarged Edition. Volume 4. WlLEY-VCH. VerlagCmbH & Co.

Edited by. C'unter. and David S. Moore. Gauglitz. Handbook of Spectroscopy. Second, Enlarged Edition. Volume 4. WlLEY-VCH. VerlagCmbH & Co. Edited by C'unter Gauglitz and David S. Moore Handbook of Spectroscopy Second, Enlarged Edition Volume 4 WlLEY-VCH VerlagCmbH & Co. KGaA IX Volume 4 Section XII Applications 6: Spectroscopy at Surfaces

More information

Design of 2D waveguide networks for the study of fundamental properties of Quantum Graphs

Design of 2D waveguide networks for the study of fundamental properties of Quantum Graphs Design of 2D waveguide networks for the study of fundamental properties of Quantum Graphs Introduction: what is a quantum graph? Areas of application of quantum graphs Motivation of our experiment Experimental

More information

Lecture 6 Scanning Tunneling Microscopy (STM) General components of STM; Tunneling current; Feedback system; Tip --- the probe.

Lecture 6 Scanning Tunneling Microscopy (STM) General components of STM; Tunneling current; Feedback system; Tip --- the probe. Lecture 6 Scanning Tunneling Microscopy (STM) General components of STM; Tunneling current; Feedback system; Tip --- the probe. Brief Overview of STM Inventors of STM The Nobel Prize in Physics 1986 Nobel

More information

Computer lab: Density functional perturbation theory. theory for lattice dynamics

Computer lab: Density functional perturbation theory. theory for lattice dynamics Computer lab: density functional perturbation theory for lattice dynamics SISSA and DEMOCRITOS Trieste (Italy) Outline 1 The dynamical matrix 2 3 4 5 Dynamical matrix We want to write a small computer

More information

NMR SPECTROSCOPY. Basic Principles, Concepts, and Applications in Chemistry. Harald Günther University of Siegen, Siegen, Germany.

NMR SPECTROSCOPY. Basic Principles, Concepts, and Applications in Chemistry. Harald Günther University of Siegen, Siegen, Germany. NMR SPECTROSCOPY Basic Principles, Concepts, and Applications in Chemistry Harald Günther University of Siegen, Siegen, Germany Second Edition Translated by Harald Günther JOHN WILEY & SONS Chichester

More information

UNIT I: INTRFERENCE & DIFFRACTION Div. B Div. D Div. F INTRFERENCE

UNIT I: INTRFERENCE & DIFFRACTION Div. B Div. D Div. F INTRFERENCE 107002: EngineeringPhysics Teaching Scheme: Lectures: 4 Hrs/week Practicals-2 Hrs./week T.W.-25 marks Examination Scheme: Paper-50 marks (2 hrs) Online -50marks Prerequisite: Basics till 12 th Standard

More information

Crystal Defects p. 2. Point Defects: Vacancies. Department of Materials Science and Engineering University of Virginia. Lecturer: Leonid V.

Crystal Defects p. 2. Point Defects: Vacancies. Department of Materials Science and Engineering University of Virginia. Lecturer: Leonid V. Crystal Defects p. 1 A two-dimensional representation of a perfect single crystal with regular arrangement of atoms. But nothing is perfect, and structures of real materials can be better represented by

More information

Lecture 3: Line broadening mechanisms in NMR

Lecture 3: Line broadening mechanisms in NMR Lecture 3: Line broadening mechanisms in NMR Lecture aims to explain: 1. Fourier transform limit (or energy-time uncertainty principle) 2. Resonance broadening due to interaction with neighbouring nuclei

More information

Surface Analysis with STM and AFM

Surface Analysis with STM and AFM Sergei N. Magonov, Myung-Hwan Whangbo Surface Analysis with STM and AFM Experimental and Theoretical Aspects of Image Analysis VCH Weinheim New York Basel Cambridge Tokyo Preface V 1 Introduction 1 1.1

More information

Applied Physics of solar energy conversion

Applied Physics of solar energy conversion Applied Physics of solar energy conversion Conventional solar cells, and how lazy thinking can slow you down Some new ideas *************************************************************** Our work on semiconductor

More information

Lecture 24 - Surface tension, viscous flow, thermodynamics

Lecture 24 - Surface tension, viscous flow, thermodynamics Lecture 24 - Surface tension, viscous flow, thermodynamics Surface tension, surface energy The atoms at the surface of a solid or liquid are not happy. Their bonding is less ideal than the bonding of atoms

More information

Amorphous Diamond Electron Emitter

Amorphous Diamond Electron Emitter Advanced Diamond Energy An Advanced Diamond Solutions, Inc. Initiative Introductory Technology Overview 12 Inman Street, Suite 15 Cambridge, MA 02139 617-576-9164 James Chien-Min Sung Barnas Monteith Michael

More information

Department of Chemistry College of Science Sultan Qaboos University. Topics and Learning Outcomes

Department of Chemistry College of Science Sultan Qaboos University. Topics and Learning Outcomes Department of Chemistry College of Science Sultan Qaboos University Title : CHEM 3326 (Applied Spectroscopy) Credits : 3 Course Format : 2 lectures and 2 tutorials Course Text : Spectrometric Identification

More information

Materials for Organic Electronic. Jeremy Burroughes FRS FREng

Materials for Organic Electronic. Jeremy Burroughes FRS FREng Materials for Organic Electronic Applications Jeremy Burroughes FRS FREng Introduction Organic Thin Film Transistors Organic Solar Cells and Photodiodes All Printed OLED Summary 4k2k 56 Displays Panasonic

More information

Raman Spectroscopy. 1. Introduction. 2. More on Raman Scattering. " scattered. " incident

Raman Spectroscopy. 1. Introduction. 2. More on Raman Scattering.  scattered.  incident February 15, 2006 Advanced Physics Laboratory Raman Spectroscopy 1. Introduction When light is scattered from a molecule or crystal, most photons are elastically scattered. The scattered photons have the

More information

An Introduction to Hartree-Fock Molecular Orbital Theory

An Introduction to Hartree-Fock Molecular Orbital Theory An Introduction to Hartree-Fock Molecular Orbital Theory C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology June 2000 1 Introduction Hartree-Fock theory is fundamental

More information

FUNDAMENTAL PROPERTIES OF SOLAR CELLS

FUNDAMENTAL PROPERTIES OF SOLAR CELLS FUNDAMENTAL PROPERTIES OF SOLAR CELLS January 31, 2012 The University of Toledo, Department of Physics and Astronomy SSARE, PVIC Principles and Varieties of Solar Energy (PHYS 4400) and Fundamentals of

More information

Raman Scattering Theory David W. Hahn Department of Mechanical and Aerospace Engineering University of Florida (dwhahn@ufl.edu)

Raman Scattering Theory David W. Hahn Department of Mechanical and Aerospace Engineering University of Florida (dwhahn@ufl.edu) Introduction Raman Scattering Theory David W. Hahn Department of Mechanical and Aerospace Engineering University of Florida (dwhahn@ufl.edu) The scattering of light may be thought of as the redirection

More information

Lecture 2: Semiconductors: Introduction

Lecture 2: Semiconductors: Introduction Lecture 2: Semiconductors: Introduction Contents 1 Introduction 1 2 Band formation in semiconductors 2 3 Classification of semiconductors 5 4 Electron effective mass 10 1 Introduction Metals have electrical

More information

Infrared Spectroscopy: Theory

Infrared Spectroscopy: Theory u Chapter 15 Infrared Spectroscopy: Theory An important tool of the organic chemist is Infrared Spectroscopy, or IR. IR spectra are acquired on a special instrument, called an IR spectrometer. IR is used

More information

Picosun World Forum, Espoo 9.6.2009. 35 years of ALD. Tuomo Suntola, Picosun Oy. Tuomo Suntola, Picosun Oy

Picosun World Forum, Espoo 9.6.2009. 35 years of ALD. Tuomo Suntola, Picosun Oy. Tuomo Suntola, Picosun Oy 35 years of ALD Conventional methods for compound film deposition Heat treatment Final crystallization Nucleation Vacuum evaporation Sputtering CVD Buildup of thin film in source controlled deposition

More information

emission of light from atoms discrete line spectra - energy levels, Franck-Hertz experiment

emission of light from atoms discrete line spectra - energy levels, Franck-Hertz experiment Introduction Until the early 20 th century physicists used to explain the phenomena in the physical world around them using theories such a mechanics, electromagnetism, thermodynamics and statistical physics

More information

The Raman Fingerprint of Graphene

The Raman Fingerprint of Graphene The Raman Fingerprint of Graphene A. C. Ferrari 1, J. C. Meyer 2, V. Scardaci 1, C. Casiraghi 1, M. Lazzeri 3, F. Mauri 3, S. Piscanec 1, D. Jiang 4, K. S. Novoselov 4, S. Roth 2, A. K. Geim 4 1 Department

More information

Modification of Graphene Films by Laser-Generated High Energy Particles

Modification of Graphene Films by Laser-Generated High Energy Particles Modification of Graphene Films by Laser-Generated High Energy Particles Elena Stolyarova (Polyakova), Ph.D. ATF Program Advisory and ATF Users Meeting April 2-3, 2009, Berkner Hall, Room B, BNL Department

More information