利用第一性原理研究Ge∶Si电子结构与光学性质  

First-principles Calculation of Electronic Structure and Optical Properties of Si∶Ge

作　　者：刘芳[1] 王茺[1] 杨瑞东[1,2] 李亮[1] 熊飞[1] 杨宇[1] 

机构地区：[1]云南大学工程技术研究院光电信息材料研究所,昆明650091 [2]红河学院物理系,蒙自661100

出　　处：《材料导报》2009年第14期75-79,共5页Materials Reports

基　　金：国家自然科学基金资助项目(60567001)

摘　　要：采用基于密度泛函理论的平面波超软赝势方法和广义梯度近似,计算了掺杂Ge前后单晶Si中Si-Ge键的布居值、键长以及能带结构和态密度。计算结果表明,Ge掺杂后体系晶格常数发生变化,Ge-Si键变长,布居值及带隙宽度减小。还进一步研究了掺杂Ge后的光学性质,掺杂后静态介电常数值与纯Si相比有所增大,且吸收带宽变窄、吸收带边明显红移,并对这些掺杂诱导的材料物性变化进行了解释。Using the plane-wave ultrasofe pseudo potential method based on the density functional theory, the electronic structures and optical properties variation in monocrystal silicon before and after Ge doping are studied it. The calculated data are supported by atomic population, band length, band structure and density of states of Si-Ge band in materials. And the results indicate that the band length and atomic population decrease, the crystal lattice constant changes. Furthermore, Ge doping causes the gap to decrease, and meanwhile, it makes static dielectric constant higher and results in red-shift and narrower part of absorption wavelength.

关 键 词：第一性原理 SIGE 电子结构 光学性质 

分 类 号：O484.41[理学—固体物理] TM53[理学—物理]