Exploring the optoelectronic attributes, thermoelectric and photocatalytic potential of double perovskites Cs2BB'H6 (B = Al, Na and B'=Tl, In): A DFT study
Hudabia Murtaza, Qurat Ul Ain, Junaid Munir, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid
Topics & Concepts
Density functional theoryWIEN2kThermoelectric effectBand gapMaterials scienceSemiconductorDirect and indirect band gapsPhotocatalysisElectronic structureOptoelectronicsAbsorption (acoustics)Condensed matter physicsChemistryComputational chemistryLocal-density approximationThermodynamicsPhysicsCatalysisBiochemistryComposite materialPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity