Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18)
DOI: https://doi.org/10.29363/nanoge.hopv.2018.146
Publication date: 21st February 2018
Halide perovskites have gained large interest during the last years due to their rapidly growing solar cell photoconversion efficiency. However, it is still challenging to find a perovskite compound which provides high efficiency and good stability at the same time. In this work we investigate the electronic structure of tin and lead-based halide perovskites by performing electronic structure calculations with hybrid PBE0 functional and by taking spin-orbit coupling into the account. We find that band gap of formamidimim tin bromide is larger than that for formamidimim lead bromide, which is the opposite trend from those observed for similar pairs of halide perovskite compunds. We comment on the possible origins of such an unusual band gap inversion by comparing structures of these two compounds and effect of spin-orbit coupling. As a conclusion, we find that band gap inversion comes as the consequence of big differences in spin-orbit coupling effect, while the large cation distorts the structure and prevents higher antibonding overlap.
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