Electronic and Optical Properties of Pb and Sn Based Halide Perovskites from First Principle
Cecilia Vona a, Dmitrii Nabok a, Claudia Draxl a b
a Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
b European Theoretical Spectroscopy Facility (ETSF)
Proceedings of Interfaces in Organic and Hybrid Thin-Film Optoelectronics (INFORM)
València, Spain, 2019 March 5th - 7th
Organizers: Natalie Stingelin, Henk Bolink and Michele Sessolo
Poster, Cecilia Vona, 090
Publication date: 8th January 2019

Organic - inorganic metal halide perovskites are currently the most promising materials for the 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 device performance, needs to be found. Sn-based perovskites are studied as possible candidates, but their properties are not comparable with those of 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, among them HSE, is investigated. A particular attention is paid to the effect of spin-orbit coupling is explored. 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 of many-body perturbation theory. 

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