1. Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement.
- Author
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He, Ran, Huang, Hongwei, Kang, Lei, Yao, Wenjiao, Jiang, Xingxing, Lin, Zheshuai, Qin, Jingui, and Chen, Chuangtian
- Subjects
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BAND gaps , *BORATE crystals , *ELECTRIC insulators & insulation , *DENSITY functional theory , *NONLINEAR optical materials , *SEMICONDUCTORS - Abstract
We identify the microscopic structural origins determining the bandgaps in the deep-ultraviolet borates, and propose an efficient method for the prediction of their bandgaps. This method considers only the chemical bond lengths around oxygen atoms and achieves the very high precision with the relative error <5% typically. Its validity is verified by the first-principles studies, which reveal the strong dependence of bandgaps on the coordination environment around oxygen atoms. Our studies have great implications on the search and design of optoelectronic functional materials with large bandgap. [ABSTRACT FROM AUTHOR]
- Published
- 2013
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