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First-principle study of electronic structure and optical properties of 3C-BC4N |
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| Authors: | M.J. Tang D.W. He L. He |
| Affiliation: | a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, People''s Republic of China b Chengdu Vocational and Technical College, Chengdu 610041, People''s Republic of China c Institute of Solid State Physics and College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610066, People''s Republic of China |
| Abstract: | The 3C-BC4N, as a kind of superhard material with many potential practical applications, is studied using first-principle calculations, evaluating the structural parameters, charge transfers, bond populations, band structures, density of states, and optical properties. All the calculations are performed after geometric optimization starting from a six-atom, trigonal, and unit-cell structure. The results indicate the following: all the configurations are metastable; the band gap of five configurations of 3C-BC4N is highly dependent on the atomic arrangement; BC4N-1 exhibits insulating behavior; BC4N-3 exhibits semiconductor or semimetallic behavior, while BC4N-2, BC4N-4, and BC4N-5 exhibit metallic behavior; and all the configurations are transparent in the visible light region. |
| Keywords: | BC4N Electronic structure Optical property First-principle |
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