Citation: KONG Long-Juan, LIU Guang-Hua, DAI Gen-Hong, QIANG Ling. Structural, Electronic and Optical Properties of the Monoclinic α-CoV₂O₆[J]. Chinese Journal of Structural Chemistry, ;2015, 34(5): 799-806. doi: 10.14102/j.cnki.0254-5861.2011-0580 shu

Structural, Electronic and Optical Properties of the Monoclinic α-CoV₂O₆

1.
a Department of Physics, Tianjin Polytechnic University, Tianjin 300387, China;
2.
b School of Physics, Peking University, Beijing 100871, China

Received Date: 20 November 2014
Available Online: 4 March 2015
Fund Project: This work was supported by the Chinese National Science Foundation (No.11347008) (No.11347008)

First-principles calculations based on density functional theory are performed to investigate the structural, electronic and optical properties of monoclinic α-CoV₂O₆. Firstly, the geometry structures obtained by geometry optimization are consistent with the experimental values. Then, the energy band structure is studied using both GGA and GGA+U methods. It is found that the on-site Coulomb repulsion of the Co 3d orbital plays a key role in describing the electronic properties of α-CoV₂O₆, and is necessary to open the energy band gap. According to the partial density of states (PDOS), significant Co-O and V-O hybridizations are observed in the valence and conduction bands, respectively. Furthermore, the Co-O and V-O bonds are found to have significant covalent characters. Below the absorption threshold ~1.9 eV, no absorption can be detected. However, there exists a strong and wide absorption band in the energy range from 1.9 to 11 eV. Such novel optical properties imply that the α-CoV₂O₆ may have some potential optical applications.
- geometry structure,
- electronic property,
- optical property
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