Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)
Khang D. Pham, M. Batouche, D.E. Si Mohammed, T. Seddik, Tuan V. Vu, Dat D. Vo, Nguyen N. Hieu, О.Y. Khyzhun
Topics & Concepts
Thermoelectric effectBand gapDirect and indirect band gapsAb initioElectronic structureAb initio quantum chemistry methodsMaterials scienceSemiconductorPhoton energyElectronic band structureAbsorption (acoustics)OptoelectronicsChemistryCondensed matter physicsPhotonComputational chemistryOpticsThermodynamicsPhysicsComposite materialMoleculeOrganic chemistryChalcogenide Semiconductor Thin FilmsInorganic Chemistry and MaterialsHeusler alloys: electronic and magnetic properties