First-principles study on the elastic, electronic and optical properties of all-inorganic halide perovskite solid solutions of CsPb(Br<sub>1−<i>x</i></sub>Cl<sub><i>x</i></sub>)<sub>3</sub> within the virtual crystal approximation
Un-Hyok Ko, Jun‐Hyok Ri, Jong-Hyok Jang, Chol-Hyok Ri, Un-Gi Jong, Chol‐Jun Yu
Abstract
, the elastic constants and moduli increase linearly, the effective mass of the electron and hole increase, while mobilities decrease linearly, the static dielectric constant decreases linearly, and exciton binding energy increases quadratically. We calculate the photo-absorption coefficients and reflectivity, predicting the absorption peaks shift to the ultraviolet region from bromide to chloride.
Topics & Concepts
HalidePerovskite (structure)Solid solutionBromideCrystal (programming language)Materials scienceElectronic structureChlorideCrystallographyPhysical chemistryChemistryInorganic chemistryComputational chemistryProgramming languageMetallurgyComputer sciencePerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyOptical properties and cooling technologies in crystalline materials