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A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na2MoXO6 (X = Si, Ge, Sn) double perovskites for photovoltaic and optoelectronic applications

Arshad Khan, Naimat Ullah Khan, Asif Nawaz, Khadim Ullah, Abdul Manan

2024Computational and Theoretical Chemistry30 citationsDOI

Topics & Concepts

ChemistryBand gapSolar cellAbsorption (acoustics)Direct and indirect band gapsElectronic band structureOptoelectronicsAnisotropyDensity functional theoryPhotovoltaic systemElectronic structureCondensed matter physicsComputational chemistryMaterials scienceOpticsBiologyEcologyPhysicsComposite materialPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesChalcogenide Semiconductor Thin Films
A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na2MoXO6 (X = Si, Ge, Sn) double perovskites for photovoltaic and optoelectronic applications | Litcius