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First principles prediction of structural, electronic, mechanical, thermodynamic, optical and photocatalytic properties of In(X)O2, where X= Cu, Ag crystal scrutinized by hybrid DFT

Md. Rajib Munshi, Md. Sarwar Zahan, Md. Zuel Rana, Md. Al Masud, Rimi Rashid, Md. Abul Kalam Azad

2024Computational Condensed Matter11 citationsDOI

Topics & Concepts

Band gapMaterials scienceDensity functional theoryChemical stabilityPhotocatalysisCrystal (programming language)Absorption (acoustics)AnisotropyVisible spectrumElectronic structureDensity of statesCrystal structureDirect and indirect band gapsPhononElectronic band structureChemical physicsCrystallographyOptoelectronicsThermodynamicsComputational chemistryCondensed matter physicsChemistryOpticsComposite materialOrganic chemistryComputer sciencePhysicsProgramming languageCatalysisZnO doping and propertiesCopper-based nanomaterials and applicationsChalcogenide Semiconductor Thin Films
First principles prediction of structural, electronic, mechanical, thermodynamic, optical and photocatalytic properties of In(X)O2, where X= Cu, Ag crystal scrutinized by hybrid DFT | Litcius