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-BC_(2)N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-BC_(2)N(2)为直接带隙半导体,其禁带宽度2.449 eV,z-BC_(2)N(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-BC_(2)N(1)、z-BC_(2)N(2)和z-B2CN(1)为超硬材料。最后通过计算z-BC_(2)N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-BC_(2)N结构可以用作良好的耐磨材料和窗口耐热材料。
Electronic structure,hardness and optical properties of four crystal structures of z-BC_(2)N 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-BC_(2)N(1)and z-BC_(2)N(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-BC_(2)N(1),z-BC_(2)N(2)and z-B2CN(1)are superhard materials.Finally,the optical properties of z-BC_(2)N(1)and z-BC_(2)N(2)were analyzed by calculating the relationship between the basic optical function and photon energy of z-BC_(2)N.Those data indicate that z-BC_(2)N structures can be served as wear-resistant materials and high-temperature-resistant materials that used by control windows.
作者
杨丕华
陈佳
傅永平
陈志谦
YANG Pihua;CHEN Jia;FU Yongping;CHEN Zhiqian(School of Mathematics and Physics,West Yunnan University,Lincang 677000,China;School of Materials and Energy,Southwest University,Chongqing 400715,China)
出处
《人工晶体学报》
CAS
北大核心
2023年第1期105-116,共12页
Journal of Synthetic Crystals
基金
国家自然科学基金(11805029)
临沧市科技创新人才项目(202204AC100001-12C03)。
关键词
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
