Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Publication date: 4th September 2020
Accurate and predictive electronic structure calculations are needed to guide experimental efforts in search of halide perovskite with optimized optoelectronic properties. Two of the key properties of this class of materials are the band gap and the positions of energy levels of the holes and electrons. However, modelling of the excess charges in halide perovskites is not a straightforward task. In my talk, I will first focus on delocalized electronic states and discuss how the level of theory used, as well as the effects of disorder and spin-orbit coupling, affect the band gaps of a series of halide perovskites. I will then move to charge localization and show how polaron formation can affect the properties of these materials. I will also show how various effects, such as self-interaction, spin-orbit coupling and temperature affect the calculated properties of the polaronic states on the example of CsPbBr3.
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