Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 20: Poster Monday: Electronic Structure
O 20.4: Poster
Montag, 1. April 2019, 17:45–20:00, Poster F
Electronic and Optical Properties of Pb and Sn Based Halide Perovskites from First Principles — •Cecilia Vona1, Dmitrii Nabok1, and Claudia Draxl1, 2 — 1Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany — 2European Theoretical Spectroscopic Facility (ETSF)
Organic - inorganic metal halide perovskites have emerged as promising materials for next generation solar cells. However, the compounds with optimal light-harvesting properties contain lead. Therefore, a non-toxic metal that can replace Pb, without drastically decreasing the devices performance, needs to be found. Sn-based perovskites are studied as possible candidates, but their properties are not comparable with the Pb-based counterpart. To understand the different behavior of these materials, we analyze and compare their electronic and optical properties by performing first-principles calculations with the all-electron full potential code exciting. The electronic properties are computed in the density-functional-theory framework. The impact of different exchange-correlation functionals is investigated, and particular attention is paid to the effect of spin-orbit coupling. To get insight into the origin of the observed optical excitations, including excitonic effects, we compute the absorption spectra of Pb- and Sn-based perovskites by solving the Bethe-Salpeter equation.