A DFT investigation of mechanical, optical and thermoelectric properties of double perovskites K2AgAsX6 (X = Cl, Br) halides
Maiza Zanib, Muhammad Waqas Iqbal, Mumtaz Manzoor, Mazia Asghar, Ramesh Sharma, Naveed Noor Ahmad, Saikh Mohammad Wabaidur, Mohamed A. Habila, Shaimaa A. M. Abdelmohsen, Ashraf M. M. Abdelbacki, Iqra Sadique
Topics & Concepts
HalideBand gapThermoelectric effectChemistryDirect and indirect band gapsWIEN2kFigure of meritOptoelectronicsSolar cellMaterials scienceElectronic structureComputational chemistryInorganic chemistryThermodynamicsPhysicsLocal-density approximationPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsHeusler alloys: electronic and magnetic properties