Thermodynamic and dynamic stability in a new potential Cs<sub>2</sub>AgAsCl<sub>6</sub> perovskite: insight from DFT study
Tusar Saha, Md. Majibul Haque Babu, Md. Arifuzzaman, Jiban Podder
Abstract
A schematic diagram of the possible energy band level for photocatalytic activity: (a) favorable energy band level, (b) unfavorable VBM, and (c) unfavorable CBM position.
Topics & Concepts
Perovskite (structure)Stability (learning theory)Chemical stabilityThermodynamicsMaterials sciencePhysical chemistryChemical physicsChemistryComputational chemistryPhysicsCrystallographyComputer scienceMachine learningPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography