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

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (1): 105-116.

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¹, 陈佳¹, 傅永平¹, 陈志谦^1,2

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

收稿日期:2022-10-14 出版日期:2023-01-15 发布日期:2023-02-15
通信作者: 陈志谦,博士,教授。E-mail:chen_zq@swu.edu.cn
作者简介:杨丕华(1982—),男,云南省人,副教授。E-mail:18502650@qq.com
基金资助:
国家自然科学基金(11805029);临沧市科技创新人才项目(202204AC100001-12C03)

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

YANG Pihua¹, CHEN Jia¹, FU Yongping¹, CHEN Zhiqian^1,2

1. School of Mathematics and Physics, West Yunnan University, Lincang 677000, China;
2. School of Materials and Energy, Southwest University, Chongqing 400715, China

Received:2022-10-14 Online:2023-01-15 Published:2023-02-15

摘要/Abstract

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。

关键词: 超硬材料, 电子结构, 硬度, 光学性质, 第一性原理

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

中图分类号:

O469

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): 105-116.

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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