Exploring the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2TlAsX6 (X = I, Br, Cl) based on first-principles
De‐Yuan Hu, Xian‐Hao Zhao, Tianyu Tang, Limin Lu, Li Li, Li-Ke Gao, Yan-Lin Tang
Topics & Concepts
Density functional theoryBand gapPerovskite (structure)SemiconductorDirect and indirect band gapsElectronic structureAbsorption (acoustics)Binding energyVacancy defectElectronElectronic band structurePhysicsStructural stabilityMaterials scienceMolecular physicsCondensed matter physicsAtomic physicsCrystallographyOptoelectronicsChemistryOpticsQuantum mechanicsStructural engineeringEngineeringPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity2D Materials and Applications