A comparative study of the mechanical stability, electronic, optical and photocatalytic properties of CsPbX<sub>3</sub> (X = Cl, Br, I) by DFT calculations for optoelectronic applications
Mahbuba Aktary, M. Kamruzzaman, R. Afrose
Abstract
production. The density of states and other optical properties have been reported in this study. Thus, our findings would be beneficial for experimental studies and can open a new window for efficient electronic, optoelectronic, and hydrogen production along with the biodegradation of polluted and waste materials.
Topics & Concepts
Density functional theoryPhotocatalysisBand gapMaterials sciencePerovskite (structure)Electronic structureHydrostatic pressureOptoelectronicsElectronic bandComputational chemistryChemistryCatalysisThermodynamicsCrystallographyOrganic chemistryPhysicsPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyChalcogenide Semiconductor Thin Films