Unexpected bowing band evolution in an all-inorganic CsSn_1-x Pb _x Br₃ perovskite.

ABSTRACT: We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn_1-x Pb _x Br₃, compared with the mixed perovskite compound MA _y Cs_1-y Sn_1-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 bow

SUBMITTER: Xia Y 

PROVIDER: S-EPMC9055386 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature