An ab-initio investigation of structural, electronic, optical and elastic properties of novel double Vacancy-ordered perovskite Cs2MoI6 for photocatalytic application
Bilal Ahmed, Muhammad Bilal Tahir, A. Dahshan, Akmal Ali, Muhammad Sagir, M.R. Hassan
Topics & Concepts
Materials sciencePhotocatalysisBand gapDensity functional theorySemiconductorPerovskite (structure)Photocatalytic water splittingDirect and indirect band gapsVacancy defectElectronic band structureEffective mass (spring–mass system)Water splittingChemical physicsOptoelectronicsAb initioCondensed matter physicsComputational chemistryChemical engineeringChemistryPhysicsCatalysisBiochemistryQuantum mechanicsOrganic chemistryEngineeringPerovskite Materials and ApplicationsAdvanced Photocatalysis TechniquesMXene and MAX Phase Materials