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DOE OSTI2020

Materials Data on CsSnBr3 by Materials Project

CsSnBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SnBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sn2+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share corners with six equivalent SnBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Br bond lengths are 2.94 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Hot-Carrier Photoluminescence in Low-Temperature CsSnI3 Nanocrystals

In the halide perovskites, the B-site metal lone-pairs electrons are strongly suspected to underpin many of the interesting properties of the inorganic halide perovskites. Recently, a stable low-temperature monoclinic polar phase was predicted for CsSnI3, opening the possibility of direct investigation of both these lone pair electrons and a ferroelectric distorted structure. To date there are no other reports of such a structure in CsSnI3, and a known low-temperature monoclinic structure in CsSnBr3 remains unexplored. We have found optical evidence of a transformation occurring around 240 K in CsSnI3 nanocrystals, with several changes in optical behavior below this transition point, including novel high-energy photoluminescene and new states in the transient absorption spectrum. We have successfully characterized the optical properties of this low-temperature phase and found evidence for a polar, monoclinic structure. Discovery of a stable monoclinic polar structure in the halide perovskites opens many new potential directions for further research and electronics applications.

14 SOLAR ENERGY↗