Structural, electronic, optical and thermodynamic properties of AlAuO2 and AlAu094Fe006O2 compounds scrutinized by density functional theory (DFT)

Structural, electronic, optical and thermodynamic properties of AlAuO2 and AlAu094Fe006O2 compounds scrutinized by density functional theory (DFT)

In this study, density functional theory (DFT) simulations have been used to study the structural, electrical and optical properties of AlAuO2 and AlAu094Fe006O2. Initially, the estimated bandgap of AlAuO2 0.45, 0.486, 0.419 and 2.49 eV in Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof...

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Bibliographic Details
Main Authors: Md. Zuel Rana, Md. Rajib Munshi, Md. Al Masud, Md. Sarwar Zahan
Format: Article
Language:English
Published: Elsevier 2023-11-01
Series:Heliyon
Subjects:
Electronic bandgap
Density of state (DOS)
Partial density of state (PDOS)
Optical
Optoelectronics
Photocatalyst
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844023086139

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http://www.sciencedirect.com/science/article/pii/S2405844023086139

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