Berlin 2015 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 61: Posters III (Organic-inorganic perovskite semiconductors; Organic photovoltaics and electronics; Photovoltaics; Energy science; New materials and concepts)
HL 61.5: Poster
Mittwoch, 18. März 2015, 15:00–20:00, Poster F
First-principles study of tin-based hybrid organic-inorganic perovskites — •Jingrui Li and Patrick Rinke — COMP / Department of Applied Physics, Aalto University, Finland
Hybrid organic-inorganic perovskites have received rapidly growing interest in recent years as promising photoactive materials in emergent solar cell technologies [1]. While much experimental work is conducted on hybrid perovskite devices, a quantum mechanical understanding of the basic materials properties and fundamental processes is lagging behind. In this work we present a first-principles study of a series of methylammonium tin trihalide (CH3NH3SnX3) perovskites employing relativistic density functional theory. We establish an all-electron reference for the ground state properties by benchmarking the local-atomic orbital code FHI-aims [2] and the full potential linear augmented plane wave code exciting [3] for the PBE exchange-correlation functional. The points of focus of our present study lie in (i) relativistic effects (more specifically, the scalar relativistic effects and the spin-orbit coupling) in the considered systems, (ii) improvement of electronic structure results by including exact exchange in the density functional, and (iii) changes in atomic and electronic properties due to the addition of chloride anions into the organo-tin triiodide perovskite.
[1] See, e.g., M. A. Green et al., Nature Photon., 8, 506 (2014).
[2] V. Blum et al., Comput. Phys. Commun., 180, 2175 (2009).
[3] A. Gulans et al., J. Phys.: Condens. Matter, 26, 363202 (2014).