Structural and Electronic Properties of Metal Halide Perovskite CsSnBr3 for Optoelectronic Applications

Abstract

The structural and electronic properties of the Sn-based inorganic metal halide
perovskite CsSnBr3 are calculated and explored in depth using first-principles density
functional theory (DFT). The Wu-Cohen (WC)-Generalized Gradient Approximation
(GGA) based on the full-potential linearized augmented plane-wave (FPLAPW)
method is used to optimize the geometry structure of the unit cell and then find the
accurate optoelectronic properties of CsSnBr3. Analysis of structural optimization
results revealed that the lattice parameters (
????0 = 5.776 Å) and unit cell volume of
CsSnBr3 are exactly consistent with the experiments reports. Based on the results of
band structures and density of states, CsSnBr3 is found to be a nonmagnetic
semiconductor with a suitable direct band gap of (Eg = 0.610 eV) along the R
symmetry point. The results attained in the present study, include the stable crystal
structure and the highly accurate electronic properties such as appropriate direct
band gap which allow high absorption of visible radiation. This has confirmed the
possible utilization of CsSnBr3 materials in novel optoelectronics applications such
as photovoltaic solar cells, photosensors, photodetectors, photodiodes, and other
related optoelectronics devices.