First-Principles Calculations on Electronic Structures, Hardness and Optical Properties of Superhard B-C-N Compounds

Abstract

Abstract: Electronic structure, hardness and optical properties of four crystal structures of z-BC₂N and z-B₂CN were studied in this paper by first-principles calculations of plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). Deep analysis of electronic structure was carried out, indicating that z-BC₂N(1) and z-BC₂N(2) are indirect and direct wide band gap semiconductor, and band gap are 3.381 eV and 2.449 eV respectively, but z-B₂CN(1) and z-B₂CN(2) are conductors. Furthermore z-BC₂N(1), z-BC₂N(2) and z-B₂CN(1) are superhard materials. Finally, the optical properties of z-BC₂N(1) and z-BC₂N(2) were analyzed by calculating the relationship between the basic optical function and photon energy of z-BC₂N. Those data indicate that z-BC₂N structures can be served as wear-resistant materials and high-temperature-resistant materials that used by control windows.

Key words: superhard material, electronic structure, hardness, optical property, first-principle

CLC Number:

O469

YANG Pihua, CHEN Jia, FU Yongping, CHEN Zhiqian. First-Principles Calculations on Electronic Structures, Hardness and Optical Properties of Superhard B-C-N Compounds[J]. Journal of Synthetic Crystals, 2023, 52(1): 105-116.

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