A DFT and Time-dependent DFT Investigation of the Structural, Electronic and Optical Properties of Lead-free FAMgI3 Perovskite for Photovoltaic Applications
Youssef El Arfaoui, Mohammed Khenfouch, Nabil Habiballah
Topics & Concepts
Density functional theoryBand gapTime-dependent density functional theoryPerovskite (structure)Local-density approximationMaterials sciencePhotovoltaicsDirect and indirect band gapsElectronic band structureSemiconductorHybrid functionalOptoelectronicsChemistryCondensed matter physicsComputational chemistryPhotovoltaic systemPhysicsCrystallographyEcologyBiologyPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallography2D Materials and Applications