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First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications

Junaid Munir, Inamul Mursaleen, Hamid M. Ghaithan, Qurat Ul Ain, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid

2023Materials Science and Engineering B87 citationsDOI

Topics & Concepts

Band gapMaterials sciencePhononAnisotropyThermal conductivityDirect and indirect band gapsElectronic band structureOctahedronOptical conductivityOptoelectronicsAbsorption (acoustics)Density functional theoryCondensed matter physicsCrystal structureChemistryComputational chemistryPhysical chemistryCrystallographyOpticsComposite materialPhysicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity
First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications | Litcius