AGENDA. POCAONTAS-PHOTOCARBON joint meeting. Day 1 27 th April

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1 AGENDA POCAONTAS-PHOTOCARBON joint meeting Seminar room, Main Hall C/ Faraday 9, Campus Cantoblanco Madrid, Spain, 27 th -28 th April 2015 Day 1 27 th April 9:00 Workshop: Opto-electrical studies in organic photovoltaics 9:00 Photoexcitation dynamics in organic photovoltaics: device performance and nanosctructure Dr. Larry Lüer (IMDEA Nanoscience) 10:00 Introduction into the practical part: Measurement setup / data acquisition / data evaluation by global fitting using a problem solving environment. Dr. Larry Luer (IMDEA Nanoscience) 10:15 Experiments of group A 11:15 Experiments of group B 12:15 Experiments of group C Experiments in room B43: Three experimental places are provided. Groups consist of maximum 3X2 persons each. Fellows measure femtosecond transient absorption(ta), time-resolved photocurrent (TPC) and time-resolved photovoltage (TPV). Responsible: Diana Gisell Figueroa del Valle/ Abasi Abudulimu. Data evaluation in room BXX: Please bring a laptop at least every second fellow. Custom built problem solving environment provided. Responsible: Larry Lüer Coffee is available in the lobby. 13:30 Lunch break 15:00 Data evaluation and modeling Dr. Larry Lüer (IMDEA Nanoscience) Using a problem solving environment, fellows will model the data they obtained, in order to draw conclusions about the influence of nanostructure on device performance. 17:00 Coffee break 17:30 Discussion of results 18:00 End of practical workshop

2 Day 2 28 th April Morning Session: Novel Materials for Organic Photovoltaic Devices 9:15 Introduction Prof. Nazario Martin (IMDEA Nanoscience, Complutense University of Madrid) Dr. Larry Luer (IMDEA Nanoscience) 9:30 Fullerenes for Photovoltaics Prof. Nazario Martín (IMDEA Nanoscience, U. Complutense de Madrid) 10:15 Phthalocyanines for Molecular Photovoltaics Prof. Tomas Torres (IMDEA Nanoscience, Autonomous University of Madrid) 11:00 Coffee break 11:30 Interplay between Aromatic-Beryllium Bonds and Aromatic-Anion Interactions Prof. Ibon Alkorta (Instituto de Química Médica-CSIC) 12:15 Photochemical Properties of Beryllium Subporphyrazines and Subphthalocyanines Prof. Manuel Yáñez (Autonomous University of Madrid) 13:00 Lunch break 14:15 Lab visit Afternoon Session: Carbon nanotubes as active materials in organic photovoltaics 15:00 Photoexcitations in Fullerene Dimers and Carbon Nanotubes Prof. Vladimir Dyakonov (University Würzburg, Germany) 15:45 New materials and patterning methodologies for plastic electronics, energy generation & wireless energy harvesting systems Prof. Thomas Anthopoulus (Imperial College, London, UK) 16:30 Coffee break 17:00 Elementary excitations in semiconducting (6,5) carbon nanotube Prof. Guglielmo Lanzani (Istituto Italiano di Tecnologia, Milan, Italy) 17:45 Tuning Photovoltaic Performance in donor-acceptor polymers by chemical functionalization Prof. Martin Heeney (Flexink Ltd, London, UK)

3 ABSTRACTS OF PRESENTATIONS ON TUESDAY 28 APRIL, 2015 Interplay between Aromatic-Beryllium Bonds and Aromatic- Anion Interactions Ibon Alkorta, a Marta Marín-Luna, a José Elguero, a Otilia Mó, b Manuel Yáñez, b a Instituto de Química Médica (CSIC), Juan de la Cierva, 3; E Madrid, Spain (martamarin@iqm.csic.es) b Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, E Madrid, Spain Aromatic and other π-system molecules have been explored theoretically as insulators between anions and cations. 1 In addition, the possibility that beryllium derivatives can interact with simple -system has been explored recently by some of us. 2 In this communication, the interaction of simple beryllium derivatives (BeR 2, R=H, F and Cl) with aromatic derivatives (naphthalene and pyrene) studied by means of MP2 computational methods will be presented. Besides, ternary complexes BeR 2 :Aromatic:X have been considered where the aromatic system is located, acting as insulator, between the beryllium derivatives and the anion (Cl and Br ). The energetic, geometric and electron density properties of the systems have been explored. Fig. 1 Molecular graph of the BeCl 2 :pyrene and BeCl 2 :pyrene:cl complexes. 1. a) Alkorta, I.; Elguero, J. J. Phys. Chem. A 2003, 107, b) Alkorta, I.; Quiñonero, D.; Garau, C.; Frontera, A.; Elguero, J.; Deyà, P. M. J. Phys. Chem. A 2007, 111, c) Quiñonero, D.; Frontera, A.; Deyà, P. M.; Alkorta, I.; Elguero, J. Chem. Phys. Lett. 2008, 460, 406. d) Trujillo, C.; Sánchez-Sanz, G.; Alkorta, I.; Elguero J. J. Phys. Chem. A 2011, 115, Fernández Villanueva, E.; Mó, O.; Yáñez, M. Phys. Chem. Chem. Phys., 2014, 16,

4 Photochemical Properties of Beryllium Subporphyrazines and Subphthalocyanines M. Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó and Manuel Yáñez Departmento de Química, Módulo 13, Universidad Autónoma de Madrid Campus de Excelencia UAM-CSIC Cantoblanco, Madrid (Spain) Beryllium is an electron-deficient element which is reflected in the high Lewis acidity of its derivatives, [1] that in many cases is stronger than that of another electron-deficient element as boron. However, although a significant amount of information on the photochemical behavior of subphthalocyanines and subporphyrazines boron-containing complexes has been reported in the literature, the information about the beryllium containing analogues is inexistent. The aim of this communication is to present the first results on the photochemical behavior of beryllium subphthalocyanines and subporphyrazines substituents obtained through the use of Time-Dependent Density Functional Theory (TD-DFT) at BPW91/6-31+G(d,p) level of theory. These compounds were found to be stable in the gas-phase and present promising photochemical properties, as illustrated in Figure 1. A comparison with the properties of boron containing analogues [2] was also carried out. Figure 1. Calculated spectrum in the visible-uv region of a beryllium subphthalocyanine [1] a) M. Yáñez, O. Mó, I. Alkorta and J. Elguero, Chem. Eur. J 2013, 35, ; b) M. Yáñez, O. Mó, I. Alkorta and J. Elguero, Chem. Phys. Lett. 2013, 590, 22-26; c) M. M. Montero-Campillo, M. Yáñez, A. M. Lamsabhi and O. Mó, Chem. Eur. J. 2014, 20, [2] A. S. Medina, C. G. Claessens, G. M. A. Rahman, A. M. Lamsabhi, O. Mó, M. Yáñez, D. M. Guldi and T. Torres, Chem. Commun. 2008,

5 Photoexcitations in Fullerene Dimers and Carbon Nanotubes V. Dyakonov a, T. Hertel a, N. Martin b a Julius-Maximilian University of Würzburg, Germany b Universidad Complutense de Madrid, Spain The fundamental understanding of the transformation processes involving neutral and charge transfer (CT) photo-generated states is essential for assessing the potential of the materials for optoelectronic applications. Strong binding of Frenkel excitons in organic semiconductors requires the donor-acceptor bulk-heterojunction (BHJ) concept to achieve efficient photoinduced charge transfer to generate photocurrent. Thus, to increase the power conversion efficiency of organic solar cells it is essential to improve conversion of singlet, triplet and CT states into free charges and to suppress non-radiative recombination pathways. One approach to achieve efficient charge transfer and charge delocalization is the use of fullerene dimers, e.g. based on bridged C 60 and C 70 fullerenes. We investigated how these two fullerene molecules were electronically coupled in the dimer, i.e., whether the anion state of the dimer is delocalized over the whole dimer or still localized on one fullerene cage.[1] There are scenarios, in which triplet excitons are considered either as an additional charge carrier source, or loss channel. We found triplets even in highly-efficient photovoltaic BHJ systems and proposed how these triplet excited states could be formed, namely via electron back transfer from acceptor (fullerene) to donor (polymer).[2] Finally, semiconducting single-wall carbon nanotubes (SWNT) are frequently considered as potential building blocks of novel optoelectronic and photonic devices. Energy transport, dissipation and quantum efficiencies of such devices depend critically on the dynamics of excitons. However, little is known about triplet excitons in SWNT. Here, we present the first spin sensitive measurement of SWNT fluorescence to unambiguously identify triplet excitons and their role for delayed fluorescence via triplet-triplet fusion.[3] Part of this work was supported by FP7-PEOPLE-2012-ITN Project POCAONTAS 1. O. G. Poluektov, J. Niklas, K. L. Mardis, S. Beaupré, M. Leclerc, C. Villegas, S. Erten-Ela, J. L. Delgado, N. Martín, A. Sperlich, V. Dyakonov, Adv. Ener. Mater. 2014, 4, M. Liedtke, A. Sperlich, H. Kraus, A. Baumann, C. Deibel, M. Wirix, J. Loos, C. Cardona, V. Dyakonov, J. Am. Chem. Soc. 2011, 133, D. Stich, F.Späth, H.Kraus, A. Sperlich, V.Dyakonov, T. Hertel, Nat. Photon. 2014, 8, 139.

6 New materials and patterning methodologies for plastic electronics, energy generation & wireless energy harvesting systems Prof. Thomas D. Anthopoulos Department of Physics & The Centre for Plastic Electronics, Imperial College London Blackett Laboratory, London, SW7 2BW (United Kingdom) Tel.: , Abstract My presentation would be divided into two parts. In the first part I will discuss the development of solution-processable hole and electron transporting semiconductors and their implementation in various opto/electronic devices including; thin-film transistors, organic light-emitting diodes and organic solar cells. In the second part of my talk I will describe the development and application of a novel and high throughput patterning technique that enables facile manufacturing of ultra-high aspect ratio nano-gap electrodes. Emphasis will be placed on the use of these nano-scale electrodes for the development of plastic nanoelectronics.

7 Elementary excitations in semiconducting (6,5) carbon nanotubes Guglielmo Lanzani Center for Nano Science and Istituto Italiano di Tecnologia, Director Via Giovanni Pascoli, 70/3, Milano Theory predicts peculiar features for excited-state dynamics in one dimension (1D) that are difficult to be observed experimentally. Single-walled carbon nanotubes (SWNTs) are an excellent approximation to 1D quantum confinement, due to their very high aspect ratio and low density of defects. Here we use ultrafast optical spectroscopy to probe photogenerated charge-carriers in (6,5) semiconducting SWNTs. We identify the transient energy shift of the highly polarizable S33 transition as a sensitive fingerprint of charge-carriers in SWNTs. By measuring the coherent phonon amplitude profile we obtain a precise estimate of the Starkshift and discuss the binding energy of the S33 excitonic transition. From this, we infer that charge-carriers are formed instantaneously (,50 fs) even upon pumping the first exciton, S11. The decay of the photogenerated charge-carrier population is well described by a model for geminate recombination in 1D. Tuning Photovoltaic Performance in donor-acceptor polymers by chemical functionalization Martin Heeney, Flexink, London, United Kingdom The donor-acceptor approach of copolymerizing electron rich and electron poor co-monomers is a promising route to high performance solar cell polymers. In this talk I will discuss how systematic changes to the acceptor unit influence the polymer properties and photovoltaic performance.

8 Contact: Larry Luer: HOW TO ARRIVE ON SITE FROM AIRPORT MADRID BARAJAS ADOLFO SUAREZ FROM Terminal T4: On the arrivals level, leave the building. On the first lane, the taxis are waiting (will be around ). Cross that lane, on the second lane you find the bus stops. Walk to the right 50 m to the bus stop of line 827. There is one bus every 20 mins bringing you directly to IMDEA Nanoscience and also to your hotels in Tres Cantos. Take the bus in the direction of Tres Cantos and say Cantoblanco or Universidad Autónoma to get the ticket on the bus. Or say Tres cantos if you want to go to your hotel first. The driver won t change any banknotes larger than 5. When the bus leaves the highway and enters the campus (after about 45 mins), take the second stop inside the campus; it is right after the small hill. Get off, cross the street, walk up to the roundabout and turn left. IMDEA Nanoscience is in front of your eyes. Alternatively, from the arrivals level, go one level down and take the regional train CERCANIAS C1. There is one train every half hour. After 15 mins, get off at Madrid main station CHAMARTIN. Then follow the steps below. FROM Terminals T1,T2,T3: Take the free shuttle bus to T4, then follow the steps above. FROM Train Station MADRID CHAMARTIN: Take regional train Cercanías C4 in the direction of Alcobendas-San Sebastian de los Reyes or Colmenar Viejo. Get off at stop CANTOBLANCO UNIVERSIDAD. Get off the train and walk straight out of the building, then walk straight on across the campus. Without ever changing your direction, you will automatically run into IMDEA Nanociencia after about 15 mins. Important Note: 15 min under Spanish sun are enough to get a sun burn! Wear a hat, use sunscreen.

9 SUGGESTED ACCOMODATION We suggest as first option for accommodation to stay at Residencia Erasmo, which is located at the Campus de Excelencia UAM-CSIC, a walking distance from IMDEA Nanociencia. In order to profit from the special price, the reservation has to be done before 16th February In the campus Residencia ERASMO 2 Address C/Erasmo de Rotterdamm 5-7, Madrid, Campus de la Universidad Autónoma de Madrid Phone (+34) erasmo2@resa.es Web : For alternative accommodation options nearby, we suggest In TresCantos Hotel Quo Fierro Address Plaza de la Estación 2, Tres Cantos (5 min by train + 10 min walk) Phone (+34) fierro@hotelesquo.com Web: Holiday Inn Tres Cantos Address Ronda de Poniente 16, Tres Cantos (5 min by train + 10 min walk) Phone trescantos@expresshi.com Web:

10 Madrid- near to Chamartín train station TRYP Chamartín Address C/ Agustín de Foxá 31 (5 min walk + 10 min by train + 10 min walk) Phone tryp.madrid.chamartin@melia.com Web: HUSA Chamartín Address Agustín de Foxa s/n (Chamartín Train Station) (5 min walk + 10 min by train + 10 min walk) Phone chamartin@husa.es Web: ABBA Castilla Plaza Hotel Address C/ Paseo de la Castellana 220 (10 min walk + 10 min by train + 10 min walk) Phone castilla-plaza@abbahoteles.com Web: