First Principles Analysis of Crystal Structure, Electronic and Optical Properties of CsSnI3–xBrx Perovskite for Photoelectric Applications
Dilshod Nematov, Amondulloi Burhonzoda, Mirzoaziz Khusenov, Kholmirzo Kholmurodov, Tomoyuki Yamamoto
Abstract
The crystal structure, electronic and optical properties of lead-free mixed halide inorganic perovskites, CsSnI3–xBrx (x = 0, 1, 2, 3), were studied within the framework of density functional theory. The effective electron-electron exchange correlation functional and, modified Becke–Johnson potential, were used for calculations of electronic and optical properties. The calculated optical parameters and the density of electronic states indicate that the CsSnI3–xBrx system has a property favorable for application in solar cells.
Topics & Concepts
Density functional theoryPerovskite (structure)Photoelectric effectElectronic structureCondensed matter physicsMaterials scienceCrystal (programming language)ElectronChemistryPhysicsOptoelectronicsComputational chemistryCrystallographyQuantum mechanicsComputer scienceProgramming languagePerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography