biostudies-literatureXia YFundamental Research Funds for the Central UniversitiesJinan UniversityNational Natural Science Foundation of ChinaNatural Science Foundation of Guangdong Province26407-26413https://www.ebi.ac.uk/biostudies/studies/S-EPMC9055386biostudies-literatureUnknown10(44)We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn1-x Pb x Br3, compared with the mixed perovskite compound MA y Cs1-y Sn1-x Pb x 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 bowRSC advancesUnexpected bowing band evolution in an all-inorganic CsSn1-x Pb x Br3 perovskite.PMC905538661674070219730342161831361934004118041172019B151502049Xia YXie WLiang HZhao YJGao YLiu PChen YShi TWang XXu XLuo TfalseUnexpected bowing band evolution in an all-inorganic CsSn1-x Pb x Br3 perovskite.We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn1-x Pb x Br3, compared with the mixed perovskite compound MA y Cs1-y Sn1-x Pb x 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 bow2020-01-01T00:00:00Z2020 Jul2025-06-01T01:27:48.857Z2024-11-14T00:41:58.395ZS-EPMC90553863551973610.1039/d0ra03709e