自填隙原子对Si晶体性能影响的研究  

First-principles Study Influence of Self-ion Interstitial on Properties of Silicon Crystal

作　　者：卜琼琼[1] 王茺[1] 靳映霞[1] 陆顺其[1] 杨宇[1] 

机构地区：[1]云南大学光电信息材料研究所,云南昆明650091

出　　处：《红外技术》2012年第10期598-601,共4页Infrared Technology

基　　金：国家自然科学基金项目;编号:10964016和10990101;教育部科学技术研究重点项目;编号:210207;云南大学理工基金项目;编号:2009E27Q

摘　　要：运用第一性原理的超软赝势方法研究了Si晶体中自填隙形成的多种缺陷对体Si电子结构和光学性质的影响。理论计算表明,缺陷使体Si材料的晶格常数、体积、电学和光学性质等产生了不同程度的改变,空位缺陷导致Si晶体材料吸收光谱红移。The electronic structures and optical properties of all kinds of defect caused by self-ion interstitial in silicon have been studied using the first principle with ultra-soft pseudopotentials. The calculated results show that lattice parameter, volume, electronic and optical properties have been changed with different defects. Furthermore, the red shift of absorption spectrum has been observed due to the vacancy.

关 键 词：第一性原理 缺陷 硅基 光学性质 

分 类 号：O734[理学—晶体学]