Bandgap engineering and thermodynamic stability of oxyhalide and chalcohalide antiperovskites
Zhiyang Liu, Ruixiang Mi, Guoqi Ji, Yingmeng Liu, Pengfei Fu, Sanlue Hu, Bing Xia, Zewen Xiao
Topics & Concepts
Band gapChemical stabilityMaterials scienceOctahedronHalideIonDensity functional theoryDirect and indirect band gapsChemical physicsWide-bandgap semiconductorConduction bandSemimetalHalogenOptoelectronicsCrystallographyThermodynamicsComputational chemistryCrystal structureInorganic chemistryChemistryPhysicsAlkylElectronQuantum mechanicsOrganic chemistryPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivitySolid-state spectroscopy and crystallography