多孔硅表面Si—OH结构的研究  

Study on Si—OH Structure of PS Surface

作　　者：周明秀[1] 杨春[1] 郁卫飞[2] 李金山[2] 

机构地区：[1]四川师范大学计算机软件重点实验室 [2]中国工程物理研究院化工材料研究院,四川绵阳621000

出　　处：《四川师范大学学报（自然科学版）》2006年第4期455-459,共5页Journal of Sichuan Normal University（Natural Science）

基　　金：国家重点基础研究发展规划项目("973")(51310Z07-3);四川省应用基础研究基金资助项目

摘　　要：建立了2×1的表面为S i—OH结构的多孔硅(Porous S ilicon,PS)模型,在周期性边界条件下的K空间中,采用基于密度泛函理论广义梯度近似的平面波超软赝势方法,对S i—OH结构进行几何结构与电子结构的计算研究.通过分析优化后稳定的S i—OH结构,从理论上证实多孔硅的结构是完全不规则的,表面结构中两类S i—O键长值分别介于0.161-0.163 nm之间和0.168-0.170 nm之间,两类O—H键长值分别为0.097 nm和0.098-0.100 nm,角∠S i—O—H的值主要分布在109.0-°116.3°之间,角∠O—S i—O的值主要分布在96.2-°98.5°之间;最后通过电子局域函数ELF图分析了表面成键与表面电子分布特性.A model has been developed to theoretically evaluate porous silicon （PS） with a surface of 2 × 1 Si--OH structure. In the theoretical calculation, the periodic boundary condition in k-point space was assumed, the plane waves uhrasoft pseudo-potential technique was applied, which was based on density functional theory. Through the analysis of the optimized Si--OH structure on PS surface, it can be proved that the struetures of the PS are i.rregular. The lengths of the two kinds of Si--O bonds are 0. 161-0. 163 nm and 0. 168- 0. 170 nm and the lengths of two kinds of O---H bonds are 0.097 nm and 0.098-0. 100 nm, respectively. The angles of∠O--Si--O are mainly in 109.0°-116.3°, and the angle of ∠Si--O--H are mainly in 96.2°-98.5°. The electronic density and bonding characteristics of the PS surface are also shown by electron localization function （ELF）.

关 键 词：多孔硅(PS) Si-OH 密度泛函 表面结构 电子密度 

分 类 号：O793[理学—晶体学] O647