In掺杂GaN/ZnO/GaN范德瓦尔斯异质结的电子结构和光催化特性研究  

Study on the electronic structure and photocatalytic performance of In doped GaN/ZnO/GaN van der Waals heterostructure

作　　者：薛丽丽 李洪亮 窦慧 卢金铎 高静 信天 王强 XUE Li-li;LI Hong-liang;DOU Hui;LU Jin-duo;GAO Jing;XIN Tian;WANG Qiang(Shandong Product Quality Inspection Research Institute,Jinan 250102,China;School of Microelectron-ics,Shandong University,Jinan250101,China)

机构地区：[1]山东省产品质量检验研究院,山东济南250102 [2]山东大学微电子学院,山东济南250101

出　　处：《陕西科技大学学报》2021年第5期119-125,共7页Journal of Shaanxi University of Science & Technology

基　　金：山东省自然科学基金项目(51903205,41855374);山东省产品质量检验研究院标准化项目(2019ZJKY028)。

摘　　要：为了减小GaN/ZnO/GaN异质结的带隙宽度,提高对可见光的吸收,采用第一性原理研究了In掺杂对GaN/ZnO/GaN异质结形成能、电子结构、光学性质和带边位置的影响.计算结果表明:In掺杂GaN/ZnO/GaN异质结界面处的形成能更低,因此容易在界面处形成;In置换Zn和Ga使得带隙宽度由3.03 eV分别减小到2.02 eV和2.88 eV;掺杂后的吸收系数和光导产生红移,且吸收系数在2.1 eV处有吸收峰,与带隙的变化规律一致;掺杂后在可见光区间的折射率实部增大,虚部产生红移;最后In取代Ga和Zn的导带边位置分别为-0.47 eV、-0.58 eV,价带边位置为2.41 eV、1.44 eV,满足光催化制氢的条件.In order to reduce the band gap of GaN/ZnO/GaN heterojunction and improve the absorption of visible light,the effects of In-doping on the formation energy,electronic structures,optical properties,and band edge positions of GaN/ZnO/GaN heterojunction were studied by first principles.The results reveal that the formation energy of In doped GaN/ZnO/GaN heterojunction is lower at the interface,so it is easy to form at the interface.In substitution of Zn and Ga reduces the band gap from 3.03 eV to 2.02 eV and 2.88 eV,respectively.Red-shift phenomenon appears in absorption coefficient and optical conductivity after doping,and the absorption coefficient has an absorption peak at 2.1 eV,which is consistent with the variation of band gap.In the visible region,The real part of the refractive index increases and the imaginary part moved to lower energy direction(red shift)after doping.Finally,the conduction band edges of in substituting Ga and Zn are-0.47 eV,-0.58 eV,and the valence band edges are 2.41 eV and 1.44 eV,respectively,which satisfy the conditions of photocatalytic hydrogen production.

关 键 词：范德瓦尔斯异质结 结构稳定性 光催化特性 第一性原理 

分 类 号：O472.3[理学—半导体物理]