A DFT Study of the Structural, Electronic and Optical Properties of CsGeI2Br Halide Perovskite

Abstract

Halide inorganic perovskites have caused great concern owing to their greater electronic and optical properties which can be illustrated briefly by high charge carrier mobility and tunable band gap. During this work, we studied the electronic and optical properties of tetragonal phase of CsGeI2 Br perovskites using ab-initio techniques, most of which are based on the DFT density functional theory. The local density approximation (LDA)and generalized gradient approximation (GGA) of Perdew Burke Ernzehrof (PBE) are used to evaluate the exchange correlation potential. DFT has been applied to analyze the structural stability, band structure and density of states (DOS). Besides, the dielectric function and Absorption coefficient are determined.