Multi-functional lead-free Ba2XSbO6 (X = Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study
Mosayeb Naseri, Dennis R. Salahub, Shirin Amirian, Hatef Shahmohamadi, Mohammad Abdur Rashid, Mehrdad Faraji, Negin Fatahi
Topics & Concepts
Materials scienceThermoelectric effectBand gapSemiconductorSeebeck coefficientOptoelectronicsPerovskite (structure)Direct and indirect band gapsDensity functional theoryThermoelectric materialsHydrostatic pressureElectronic structureAbsorption (acoustics)Condensed matter physicsThermal conductivityThermodynamicsCrystallographyComposite materialComputational chemistryChemistryPhysicsPerovskite Materials and ApplicationsAdvanced Thermoelectric Materials and DevicesHeusler alloys: electronic and magnetic properties