Hamid M. Ghaithan Author

Special Issue Article Open Access

Structural, Electronic and Optical Properties of cubic and orthorhombic CsPbI3 perovskite: DFT Investigation

Author(s):

Hamid M. Ghaithan

Cesium lead Iodide (CsPbI3) perovskite has recently attracted significant attention owing to its rapidly increasing competence when used for solar cell devices. In this study, we make a comprehensive DFT calculation study to determine the structural, electronic, and optical properties of cubic and orthorhombic temperaturedependent phases of CsPbI3 perovskite using the full potential linear augmented plane wave method. For this purpose, different exchange potentials: local density approximation (LDA), Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), WuCohen generalized gradient approximation (WC-GGA), Engel–Vosko generalized gradient approximation (EVGGA), Perdew–Burke–Ernzerhof revised for solids (PBEsol), modified Becke– Johnson g... view more»

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