# DFT study on structural, electronic, and optical properties of cubic and monoclinic CuO

DFT study on structural, electronic, and optical properties of cubic and monoclinic CuO First-principles calculations were made to explore the structural, electronic, and optical properties of copper oxide (CuO) with monoclinic (m-CuO) and cubic (c-CuO) structures. We calculated the equilibrium structural parameters: lattice parameters (a, b, and c), angle $$\beta$$ β , and volume V. The obtained results were in good agreement with the experimental data reported in the literature. The cohesive energy showed that m-CuO is more stable than c-CuO. The band structure indicated that c-CuO is an indirect band gap semiconductor with a band gap of 0.87 eV along R–G, while m-CuO has a metallic behavior. Furthermore, electrovalent and covalent bonds were observed in both c-CuO and m-CuO. The linear optical properties were calculated and analyzed along different polarization directions of the incident light. The results indicated that m-CuO possesses optical anisotropic properties. In particular, c-CuO can be used as a potential UV detector material because of its high absorption coefficient (356351.3). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Computational Electronics Springer Journals

# DFT study on structural, electronic, and optical properties of cubic and monoclinic CuO

, Volume 17 (1) – Aug 29, 2017
8 pages

/lp/springer_journal/dft-study-on-structural-electronic-and-optical-properties-of-cubic-and-XOs3c6FO7y
Publisher
Springer Journals
Subject
Engineering; Mathematical and Computational Engineering; Electrical Engineering; Theoretical, Mathematical and Computational Physics; Optical and Electronic Materials; Mechanical Engineering
ISSN
1569-8025
eISSN
1572-8137
D.O.I.
10.1007/s10825-017-1057-9
Publisher site
See Article on Publisher Site

### Abstract

First-principles calculations were made to explore the structural, electronic, and optical properties of copper oxide (CuO) with monoclinic (m-CuO) and cubic (c-CuO) structures. We calculated the equilibrium structural parameters: lattice parameters (a, b, and c), angle $$\beta$$ β , and volume V. The obtained results were in good agreement with the experimental data reported in the literature. The cohesive energy showed that m-CuO is more stable than c-CuO. The band structure indicated that c-CuO is an indirect band gap semiconductor with a band gap of 0.87 eV along R–G, while m-CuO has a metallic behavior. Furthermore, electrovalent and covalent bonds were observed in both c-CuO and m-CuO. The linear optical properties were calculated and analyzed along different polarization directions of the incident light. The results indicated that m-CuO possesses optical anisotropic properties. In particular, c-CuO can be used as a potential UV detector material because of its high absorption coefficient (356351.3).

### Journal

Journal of Computational ElectronicsSpringer Journals

Published: Aug 29, 2017

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