Microstructure and Electronic Properties of Low-Index Stoichiometric CuFeO2 Surfaces: DFT Calculations

As a potential and efficient photocatalyst, CuFeO 2 has attracted increasing attention. However, the surface structures and properties of CuFeO 2 have not been investigated in detail until now. In this work, the density functional theory calculations have been used to analyze the microstructures and...

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Veröffentlicht in:	Journal of electronic materials 2022-05, Vol.51 (5), p.2316-2336
Hauptverfasser:	Zheng, Hong-Shun, Yao, Guo-Ying, Zhao, Zong-Yan
Format:	Artikel
Sprache:	eng
Schlagworte:	Atoms & subatomic particles Characterization and Evaluation of Materials Chemistry and Materials Science Conduction bands Density functional theory Electronic properties Electronics and Microelectronics Energy Expected values Forbidden bands Holes (electron deficiencies) Instrumentation Materials Science Mathematical analysis Microstructure Optical and Electronic Materials Original Research Article Photocatalysis Photocatalysts Science Solid State Physics Stoichiometry Thermodynamic equilibrium Valence band
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