SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 12: Poster Session I: Electronic structure theory: General
O 12.4: Poster
Montag, 1. März 2021, 10:30–12:30, P
First-Principles Study of Lead-free Halide Double Perovskites for Photovoltaic Applications — •Elisabetta Landini1,2, Harald Oberhofer2, and Karsten Reuter1 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Gremany — 2Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching, Germany
Metal halide perovskites, such as methylammonium lead iodide [1], are promising materials in the field of optoelectronics. However, the toxicity of lead, hysteresis effects, and the sensitivity of the structures to moisture and heat prevent this technology to become technologically viable. To overcome these limitations, heterovalent substitution of Pb forming the double perovskite structure A2BB’X6 , has been suggested.
In this context theoretical modeling is a valuable tool to develop a comprehensive picture of the electronic structure of different double perovskites. Density-functional theory calculations have been carried out using semi-local and screened hybrid functionals and including spin-orbit coupling corrections. Experimentally studied Cs2AgBiX6 (X=Br,Cl) [2] are chosen as a starting point. Native point defects and incremental substitutions are then created to systematically study their effect on the band structure and charge carrier mobility.
[1] D. Zhao et al., ACS Eng. Lett. 3, 305 (2018).
[2] X. Zhao et al., J. Am. Chem. Soc. 139, 2630 (2017).