人工晶体学报2024，Vol.53Issue(7)：1249-1256,8.
Zn掺杂氮化硼的电子结构与光学性质的第一性原理研究
First-Principles Study on Electronic Structure and Optical Properties of Zn-Doped Boron Nitride
摘要
Abstract
In this paper,the electronic structure and optical properties of BN doped with different concentrations of Zn(0.062 5,0.125,0.25)were investigated based on the density functional theory.The results show that the defect formation energies of the three systems after doping are all greater than zero,for this reason the stresses are also calculated which verifies that all of them can exist stably.B1-xZnxN(x=0,0.062 5,0.125)is a direct bandgap semiconductor and B0.75Zn0.25N is an indirect bandgap semiconductor.The bandgap of the system gradually decreases with increasing doping concentration.The doping of Zn leads to the introduction of a receptor energy level near the Fermi level,resulting in the valence band being shifted up above the Fermi level,and the doped systems were all characterized by p-type semiconductor properties.With increasing doping concentration,the static permittivity of the systems gradually increases,the peak of the imaginary part of the doped system gradually decreases,and the value of the corresponding reflectivity at the highest peak gradually becomes smaller.In the low energy region,the doped systems all enhance the absorption of light and the absorption edge red shift.The bond strengths of B—N and N—Zn bonds in the doped systems gradually increase.To sum up,it can be concluded that doping Zn atoms can effectively improve the electronic structure as well as the optical properties of BN.关键词
BN/第一性原理/Zn掺杂/带隙/电子结构/光学性质Key words
BN/first-principle/Zn doping/bandgap/electronic structure/optical property分类
数理科学引用本文复制引用
和志豪,苏欣,苟杰,王云杰,齐亚杰,丁家福,张博,赵星胜,裴翊祯,侯姝宇..Zn掺杂氮化硼的电子结构与光学性质的第一性原理研究[J].人工晶体学报,2024,53(7):1249-1256,8.基金项目
伊犁师范大学科研项目(2022YSZD004,22XKZZ21) （2022YSZD004,22XKZZ21）
伊犁师范大学大学生创新训练项目(S202210764014) （S202210764014）
新疆伊犁科技计划项目(YZ2022Y002) （YZ2022Y002）
新疆维吾尔自治区天山英才计划第三期(2021-2023) （2021-2023）
