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空位浓度对纤锌矿BN电子结构和光学性质影响的第一性原理研究

First principles study on electronic structure and optical properties of hexagonal BN defect structure
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摘要 本文采用了第一性原理研究了空位缺陷纤锌矿BN的电子结构和光学性质.通过对能带结构、态密度分析发现:缺陷体系由于B、N的缺失,费米能级附近出现杂质能级.相较于本征体系,随着空位浓度增加,杂质能级变多,跃迁能量减小.N空位缺陷的纤锌矿BN态密度总体向低能区移动,且能级相较于B空位缺陷的纤锌矿B_(22)N_(24)明显增多.从复介电函数和光学吸收谱分析中发现,随着空位浓度的增加,缺陷体系纤锌矿BN在可见光区域的吸收逐渐增强.尤其是B22N24在可见光区域出现的吸收效果更好. In this paper,the electronic structure and optical properties of vacancy defect wurtzite BN are studied based on the first principle calculation.Hence we spoke on the calculated energy band structure and density of states,it turns out that the impurity level appears near the Fermi level due to the lack of B and N in the defect system.Compared with the intrinsic system,with the increase of vacancy concentration,the impurity energy levels become more and the transition energy decreases.The density of states of wurtzite BN with N vacancy defect generally moves to the low energy region,and the energy level is significantly higher than that of wurtzite BN with B vacancy defect.From the analysis of complex dielectric function and optical absorption spectrum,it is found that the absorption of wurtzite B_(22)N_(24) in the visible region gradually increases with the increase of vacancy concentration.In particular,BNhas better absorption effect in the visible region.
作者 张志远 熊明姚 文杜林 吴侦成 苏欣 ZHANG Zhi-Yuan;XIONG Ming-Yao;WEN Du-Lin;WU Zhen-Cheng;SU Xin(School of Physical Science and Technology,Yili Normal University,Yining 835000,China;Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics,Yi Li Normal University,Yining 835000,China)
出处 《原子与分子物理学报》 CAS 北大核心 2023年第5期161-165,共5页 Journal of Atomic and Molecular Physics
基金 新疆维吾尔自治区天山英才计划第三期(2021-2023) 新疆维吾尔自治区天池博士计划。
关键词 第一性原理 空位 纤锌矿BN 电子结构 光学特性 First principles Vacancy Wurtzite BN Electronic structure Optical properties
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