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掺Cd氧化锌的电子结构及相结构稳定性的第一性原理研究
引用本文:濮春英,唐鑫,吕海峰,张庆瑜.掺Cd氧化锌的电子结构及相结构稳定性的第一性原理研究[J].物理学报,2011,60(3):37101-037101.
作者姓名:濮春英  唐鑫  吕海峰  张庆瑜
作者单位:(1)大连理工大学三束材料改性教育部重点实验室,大连 160024; (2)广西桂林理工大学材料科学与工程学院,桂林 541004; (3)中国科学院计算机网络信息中心超级计算中心,北京 100080
基金项目:国家自然科学基金(批准号:10774018)和国家重点基础研究发展计划(批准号:2007CB616902)资助的课题.
摘    要:采用基于密度泛函理论结合投影缀加平面波方法的VASP软件包,在考虑所有掺杂原子构型的前提下,对Cd掺杂ZnO合金的晶格常数、禁带宽度、电子态密度和形成焓进行了计算,分析了Cd含量和掺杂原子构型对纤锌矿wz-Zn1-xCdxO合金的电子结构和结构稳定性的影响.计算结果表明:随着Cd含量的不断增加,纤锌矿ZnCdO合金的平均晶格常数a,c均线性增加,但c/a的比值不会发生显著的变化;纤锌矿ZnCd 关键词: 密度泛函理论 ZnCdO合金 电子结构 形成焓

关 键 词:密度泛函理论  ZnCdO合金  电子结构  形成焓
收稿时间:2010-05-20

First-principles study on the electronic structures and structural stability of Cd-doped ZnO
Pu Chun-Ying,Tang Xin,Lü Hai-Feng,Zhang Qing-Yu.First-principles study on the electronic structures and structural stability of Cd-doped ZnO[J].Acta Physica Sinica,2011,60(3):37101-037101.
Authors:Pu Chun-Ying  Tang Xin  Lü Hai-Feng  Zhang Qing-Yu
Institution:Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, School of Physics and Opto-electronic Technology, Dalian University of Technology, Dalian 116024, China;College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, China;Super Computing Center, Computer Network Information Center, Chinese Academic of Sciences, Beijing 100080, China;Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, School of Physics and Opto-electronic Technology, Dalian University of Technology, Dalian 116024, China
Abstract:The VASP (Vienna Ab-initio Simulation Package) based on the density-functional theory (DFT) method combined with projector augmented wave (PAW) method is used to calculate the lattice parameters, band gap, density of states (DOS), and formation enthalpy of ZnCdO alloy by considering all the doping configurations. The calculation results indicate that the average parameters of wurtzite (wz) Zn1-xCd<i>xO alloy, a and c, increase linearly, but the ratio of c/a does not change obviously with the increase of Cd content. With increasing Cd content, the band gap is reduced and the variation of band gap can be fitted by E</i>g(x)=3.28-5.04x+4.60x</i>2, which is consistent with the experimental results. At a given Cd content, different doping configurations result in different E</i>g values, being one of the reasons of widening of the photoluminescence spectra of ZnCdO alloy. The DOS of wz-ZnCdO alloy in conduction band is shifted towards the lower energy side after Cd doping, causing the reduction of band gap. The reduction of band gap can be attributed to the contribution of 5s states of Cd. By comparing the formation enthalpy of wz-ZnCdO with those of zinc blende and rocksalt ZnCdO alloys, we find that the wurtzite phase of ZnCdO can coexist with zinc blende phase in the range of Cd content from 0.25 to 0.75 and will transit to the rocksalt phase at the Cd content of about 0.80.
Keywords:density-functional theory  ZnCdO alloy  density of states  formation enthalpy
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