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 Institut für Physik, Institut für Chemie & IRIS Adlershof, Humboldt-Universität, Brook-Taylor-Straße, 6, 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. 

© Fundació Scito
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info