Supporting Information Rhenium Doping of Layered Transition Metal Diselenides Triggers Enhancement of Photoelectrochemical Activity

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1 Supporting Information Rhenium Doping of Layered Transition Metal Diselenides Triggers Enhancement of Photoelectrochemical Activity Veronika Urbanová 1, Nikolas Antonatos 2, Jan Plutnar 1, Petr Lazar 3, Jan Michalička 4, Michal Otyepka 3, Zdeněk Sofer 2 and Martin Pumera 1,4,5,6* 1 Center for Advanced Functional Nanorobots, Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, CZ Prague 6, Czech Republic 2 Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, CZ Prague 6, Czech Republic 3 Regional Centre of Advanced Technologies and Materials, Palacký University, Šlechtitelů 27, CZ Olomouc, Czech Republic 4 Central European Institute of Technology, Brno University of Technology, Purkyňova 656/123, CZ Brno, Czech Republic 5 Department of Chemical and Biomolecular Engineering, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 03722, Korea. 6 Department of Medical Research, China Medical University Hospital, China Medical University, No. 91 Hsueh-Shih Road, Taichung 40402, Taiwan.

2 A) B) 5.81 A A A Figure S1: A TEM image of thin MoSe 2 crystals doped by Re (A) and a HR-TEM image (B) taken from the area of thin edge of the crystal marked by the red arrow in (A). The HR-TEM image is revealing the hexagonal atomic structure of MoSe 2 oriented to z = [001] and the measured distances between the selected atomic columns are in agreement with distances between the same columns in an atomic model presented in Figure S2.

3 3.327 A A A Figure S2: The atomic model of MoSe 2 crystal oriented to z = [001] and selected inter-atomic distances for evaluation of the HR-TEM image in Figure S1. The model was created from a CIF file available from:

4 A) B) A A A Figure S3: A TEM image of a thin WSe 2 crystal doped by Re (A) and a HR-TEM image (B) taken from the area of thin edge of the crystal marked by the red arrow in (A). The HR-TEM image is revealing the hexagonal atomic structure of WSe 2 oriented to z = [001] and the measured distances between the selected atomic columns are in agreement with distances between the same columns in the atomic model presented in Figure S4.

5 3.326 A A A Figure S4: The atomic model of WSe 2 crystal oriented to z = [001] and selected inter-atomic distances for evaluation of the HR-TEM image in Figure S3. The model was created from a CIF file available from:

6 A) HAADF Mo Re Se B) Background subtraction model Empirical Multi-Polynomial Z Element Family Atomic Fraction Atomic Error Atomic Fraction Atomic Error (%) (%) (%) (%) 34 Se K Mo K Re L Figure S5: Results of STEM-EDX analysis of Re-MoSe 2 crystal. A STEM-HAADF image and corresponding elemental maps (A). The Re map reveals a uniform distribution of the element in the MoSe 2 structure. A detail of the EDX spectrum collected from the analysed area and a table with results of the corresponding quantified chemical composition (B). The origin of the Cu peak in the spectrum is from the used copper TEM grid.

7 A) HAADF W Re Se B) Figure S6: Results of STEM-EDX analysis of Re-WSe 2 crystal. A STEM-HAADF image and corresponding elemental maps (A). A detail of the EDX spectrum collected from the analysed area is showing the overlapped peaks of W and Re (B). The origin of the Cu peak in the spectrum is from the used copper TEM grid.

8 Figure S7: The calculated change of the lattice parameters a, c and the band gap of studied transition metal selenides as a function of the Re content. See main text for computational details.

9 Figure S8: Wide-survey XPS spectra of (A) MoSe 2 and (B) Re-MoSe 2 (bottom). Marked with an asterisk are the peaks arising due to Se LMM Auger peaks.

10 Figure S9: Wide-survey XPS spectra of (A) WSe 2 and (B) Re-WSe 2. Marked with an asterisk are the peaks arising due to Se LMM Auger peaks.