超硬B-C-N材料的电子结构、硬度和光学性质的第一性原理计算

杨丕华; 陈佳; 傅永平; 陈志谦

人工晶体学报, 2023, 52 (1): 105, 网络出版: 2023-03-18

超硬B-C-N材料的电子结构、硬度和光学性质的第一性原理计算

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

论文大纲

杨丕华 ^1,*陈佳 ¹傅永平 ¹陈志谦 ^1,2

作者单位

¹ 滇西科技师范学院数理学院，临沧 677000

² 西南大学材料与能源学院，重庆 400715

超硬材料电子结构硬度光学性质第一性原理 superhard material electronic structure hardness optical property first-principle

摘要

本文基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了z-BC2N和z-B2CN的4种晶体结构的电子结构、硬度和光学性质。结果表明，z-BC2N(2)为直接带隙半导体，其禁带宽度2.449 eV，z-BC2N(1)为间接宽带隙半导体，其禁带宽度为3.381 eV，而z-B2CN(1)和z-B2CN(2)为导体；硬度结果显示z-BC2N(1)、z-BC2N(2)和z-B2CN(1)为超硬材料。最后通过计算z-BC2N基本光学函数与光子能量的关系表征了其光学性质。分析结果表明，z-BC2N结构可以用作良好的耐磨材料和窗口耐热材料。

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.

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杨丕华, 陈佳, 傅永平, 陈志谦. 超硬B-C-N材料的电子结构、硬度和光学性质的第一性原理计算[J]. 人工晶体学报, 2023, 52(1): 105. 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.

超硬B-C-N材料的电子结构、硬度和光学性质的第一性原理计算

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