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采用Si_(16)H_(21)和Si_(31)H_(39)原子集团分别模拟Si(113)和Si(111)表面;通过半经验自洽CNDO法计算了两个体系的电子结构.结果表明,Si(113)具有与Si(111)不同的表面态特征.Si(113)表面台阶和台面原子上电荷重新分布,与悬键相关的表面电子态都强烈地定域在表面Si原子上,尤其局域在悬键方向上,并且具有比(111)面上更高的悬健态密度.理论计算结果能解释以前的光电子谱实验.
The Si (113) and Si (111) surfaces were simulated by Si_ (16) H_ (21) and Si_ (31) H_ (39) atomic groups respectively.The electron structures of the two systems were calculated by semi-empirical self-consistent CNDO method. It is shown that Si (113) has a different surface state characteristic from that of Si (111) .The redistribution of charges on the surface steps of Si (113) and the mesa, and the dangling electron states are strongly localized on the surface Si atoms , Especially in the dangling direction, and has higher dangling state density than the (111) plane.Theoretical calculation results can explain the previous experiment of photoelectron spectroscopy.