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Unexpected bowing band evolution in an all-inorganic CsSn1- Pb Br3 perovskite
Yufan Xia1, Yuxuan Chen1,2, Tian Luo1
1Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University Guangzhou 510632 China ttshi@jnu.edu.cn.
Abstract:
We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn1- Pb Br3, compared with the mixed perovskite compound MA Cs1- Sn1- Pb Br3, based on first-principle calculations. It has been demonstrated that Pb and Sn atoms are inclined to occupy the lattice sites uniformly in the all-inorganic perovskite, and this is distinguished from the most stable configurations observed in the mixed Cs-MA system. It is interesting that small Sn atoms prefer to stay close to the large MA+ cations, leading to smaller local structural distortion. Through spin-orbital coupling calculations, we found non-linear bowing band evolution in the all-inorganic mixed Sn-Pb system with a small bowing parameter (b = 0.35), while the band gap of MA Cs1- Sn1- Pb Br3 was clearly reduced as the ratio of MA was around 0.5 (y ≥ 0.25). We determined the bowing band evolution in the mixed cation perovskites and the intrinsic electronic deficiency of the all-inorganic perovskite to obtain the optimal band gap.
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