Density Functional Theory Study of P-Type Transparent Conducting 2H-CuAlO₂ Oxide

Abstract:

CuAlO₂ is an important p-type transparent conductive oxide (TCO) material. Thus, in this paper, the structure and properties of 2H-CuAlO₂ are calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. The calculated equilibrium lattice parameters is in good agreement with experimental and reported values. The energy band gap of 2H-CuAlO₂ has been calculated and the results shows that 2H-CuAlO₂ has an indirect band gap. The density of state for 2H-CuAlO₂ has also been calculated.

• Periodical: Applied Mechanics and Materials (Volume 252)
• Pages: 263-266
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.252.263
• Online since: December 2012
• Authors: Wen Ting Liu, Yuan Yuan Luo, Zheng Tang Liu, Zhi Min Wei
• Keywords: 2H-CuAlO₂, Density Function Theory (DFT), Transparent Conducting Oxide

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