摘要
为揭示Au掺杂碲镉汞(Hg1-xCdxTe)的成键机制、电学性质与Cd组分x之间的关系,研究利用基于密度泛函理论(density functional theory,DFT)框架下的第一性原理平面波赝势方法对Au掺杂Hg1-xCdxTe(x=0.25,x=0.50,x=0.75)的原子弛豫量、电荷密度、电子局域函数(electron localization functions,ELFs)、态密度(density of states,DOSs)和能带结构进行了计算,并采用最先进的HSE(Heyd-Scuseria-Ernzerhof)杂化泛函方法修正带隙。结果表明,Au掺杂Hg1-xCdxTe结构具有一定的稳定性;Au原子的掺入对组分x=0.25、x=0.50这2种组分的Hg1-xCdxTe的价带顶端作用较为明显,更容易形成p型掺杂;Au掺杂Hg1-xCdxTe的带隙宽度与组分x之间的表现为近似线性关系。
First-principle calculations based on density functional theory have been performed for the structural and electronic properties of Au-doped Hg1-xCdxTe（MCT）,using the state-of-the-art computational method with the HSE hybrid functional to correct the band gap.Structural relaxations,charge densities,electron localization functions（ELFs）,density of states（DOSs）and band structures were obtained to reveal dopant stability and doping efficiency.The bonding characteristics between Au and host atoms were discussed by analyzing charge densities and ELFs.The influence of Cd composition on the electronic structure of Au-doped Hg1-xCdxTe was also analyzed by the calculated DOSs and band structures.It is found that Hg0.75 Cd0.25 Te and Hg0.5 Cd0.5 Te are more suitable for the p-type doping than Hg0.25 Cd0.75 Te.Meanwhile,for both MCT and Au-doped MCT,the linear relationships between band gaps and Cd composition are presented.
作者
孙雪丽
钟兆根
张亚周
SUN Xueli, ZHONG Zhaogen, ZHANG Yazhou(School of Basic Sciences for Aviation, Naval Aviation University, Yantai, Shandong 264001, China)
出处
《中国科技论文》
CAS
北大核心
2018年第6期679-685,共7页
China Sciencepaper
基金
国家自然科学基金资助项目(91538201)
"泰山学者"建设工程专项经费资助项目(ts201511020)
关键词
光学
碲镉汞
第一性原理
杂化泛函
金掺杂
电学结构
optics
Hg 1- x Cd x Te
first-principles
hybrid functional
Au doping
electronic structures
