间隙原子对ZnNb_(2)O_(6)光电特性影响的第一性原理研究  

First-principles Study of Electronic Structure and Optical Properties of ZnNb_(2)O_(6) with Interstitial Atoms

作　　者：闫宇星 张珏璇 郑帅 汪帆 熊琳强 YAN Yuxing;ZHANG Juexuan;ZHENG Shuai;WANG Fan;XIONG Linqiang(College of Chemistry and Enviromental Science,Qujing Normal University,Yunnan 655011,China;PetroChina(Xinjiang)Petroleum Engineering Co.Ltd.,Karamay,Xinjiang 834000,China;Yunnan Institute of Construction Materials Product Quality Inspection,Kunming,Yunnan 650106,China)

机构地区：[1]曲靖师范学院化学与环境科学学院,云南曲靖655011 [2]中油(新疆)石油工程有限公司,新疆克拉玛依834000 [3]云南省建筑材料产品质量检验研究所,云南昆明650106

出　　处：《计算物理》2021年第4期447-455,共9页Chinese Journal of Computational Physics

基　　金：云南省教育厅科学研究基金(2017ZDX148)资助项目。

摘　　要：基于密度泛函理论第一性原理,研究Zn、Nb、O间隙原子对ZnNb_(2)O_(6)体系光电特性的影响。分析显示:间隙原子对体系晶格畸变的影响与间隙原子几何尺寸有关。缺陷结构中,由于间隙原子电负性存在差异,也是产生晶格畸变的因素。光电特性分析显示:含有Zn、Nb间隙原子的体系表现为n型简并半导体。且Nbi表现出较强的介电效应,主要与Nb的离子势与电离能有关。Oi表现为p型简并半导体,对光电效应贡献较小。结果表明Nbi体系有良好的光电特性,在实际应用中具有较大潜力。With first-principles calculation of density functional theory, we investigate influence of interstitial atoms Zn, Nb and O on photoelectric characteristics of ZnNb_(2)O_(6) system. It shows that lattice distortion of the defect structure is related to atomic size. However, as defect structure is formed due to electronegative differences of the interstitial atoms, length of bonds in the system changes. Systems containing interstitial atoms Zn and Nb show characteristics of a degenerate n-type semiconductor. Nb interstitial atom system shows a strong dielectric effect. By contrast, the O interstitial atom system, which is characterised by a degenerate p-type semiconductor, barely contributes to photoelectricity. It shows that the Nb interstitial atom system has potential in practical application.

关 键 词：ZnNb_(2)O_(6) 间隙原子 光电性能 第一性原理 

分 类 号：O411.3[理学—理论物理]