基于第一性原理C-Cd掺杂ZnO的电子结构和光学性质的研究  

Analysis of the electronic structures and optical properties of C-Cd doped ZnO based on first principles

作　　者：张善祥 李海侠[1,2] 于镇 吴浩伟 张巍钟 ZHANG Shan-Xiang;LI Hai-Xia;YU Zhen;WU Hao-Wei;ZHANG Wei-Zhong(Key Laboratory of Advanced Manufacturing and Automation Technology(Guilin University of Technology),Education Department of Guangxi Zhuang Autonomous Region,Guilin 541006,China;College of Mechanical and Control Engineering,Guilin University of Technology,Guilin 541006,China)

机构地区：[1]桂林理工大学广西高校先进制造与自动化技术重点实验室,桂林541006 [2]桂林理工大学机械与控制工程学院,桂林541006

出　　处：《原子与分子物理学报》2025年第2期135-142,共8页Journal of Atomic and Molecular Physics

基　　金：广西自然科学基金(2021GXNSFAA220091)。

摘　　要：借助于计算材料科学和化学的计算机模拟软件Materials Studio,利用密度泛函理论下的第一性原理的计算方法,系统的计算研究了C、Cd单掺杂以及C和Cd共掺杂(不同浓度)ZnO的形成能、电子结构和光学性质.计算结果表明:单掺杂体系当中,C掺杂时形成能是正的,说明掺杂体系不易形成;共掺杂体系当中,所有掺杂体系的形成能均为负的,C-2Cd掺杂时形成能最低;与本征ZnO相比,所有掺杂体系的禁带宽度均有所降低,由于C元素的掺杂,禁带中产生杂质能级,减小电子跃迁所需要的能量;在光学性质方面,所有掺杂体系在低能区域的吸收图谱、介电函数虚部的峰值与本征ZnO相比均有所增大,且在低能区均发生红移,其中C-2Cd掺杂体系的红移程度最为明显且峰值最大.由此说明C和Cd共掺杂有望提高ZnO的光吸收率和光电转化效率,可以扩展其在光电器件领域中的应用.With the help of the computer simulation software Materials Studio of computational materials science and chemistry,the formation energies,electronic structures and optical properties of C,Cd single-doped and C and Cd co-doped(different concentrations)ZnO were systematically studied by using the first-principles calculation method under density functional theory.The calculation results show that in the single doping system,the formation energy of C doping is positive,indicating that the doping system is not easy to form.In the co-doped systems,the formation energies of all doped systems are negative,and the formation energy is the lowest when C-2Cd is doped.Compared with intrinsic ZnO,the band gaps of all doped systems are reduced.Due to the doping of C element,impurity energy levels are generated in the band gap,which reduces the energy required for electron transition.In terms of optical properties,the absorption spectra and the peak values of the imaginary part of the dielectric function of all doped systems in the low energy region are larger than those of the intrinsic ZnO,and the red shift occurs in the low energy region.The red shift degree of the C-2Cd doped system is the most obvious and the peak value is the largest.This shows that C and Cd co-doping is expected to improve the light absorption and photoelectric conversion efficiency of ZnO,and can expand its application in the field of optoelectronic devices.

关 键 词：C-Cd共掺杂 第一性原理 密度泛函理论 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]