First-principles study on the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2PtI6 and Rb2PtI6
Xian‐Hao Zhao, Xiaonan Wei, Tian‐Yu Tang, Li-Ke Gao, Quan Xie, Limin Lu, Yan-Lin Tang
Topics & Concepts
Band gapVacancy defectSemiconductorMaterials scienceHybrid functionalValence (chemistry)Electronic structureAtomic orbitalPhoton energyElectronic band structureDirect and indirect band gapsOptoelectronicsDensity functional theoryCondensed matter physicsMolecular physicsChemistryComputational chemistryPhotonCrystallographyOpticsElectronPhysicsQuantum mechanicsOrganic chemistryPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity2D Materials and Applications