纳米硅集团表面电子态的理论研究

研究—Ｈ，—Ｏ或—ＯＨ基吸附于表面的纳米硅集团电子结构的变化情况．选取了几种可能的吸附构型，用定域密度泛函（ＬＤＦ）-集团模型数值自洽求解方法的第一性原理计算，求得优化的吸附位置、相应的电子结构，并分析了有关的光学性质．在全氢饱和的情况下，能隙比硅体的宽，呈明显的量子尺寸效应；部分—Ｈ被—Ｏ原子取代后，在禁带中出现一些“尾态”，这些态部分被占有；若以—ＯＨ基取代—Ｏ，则相应的空尾态被占有，但带隙变化不大．—Ｏ和—ＯＨ吸附时均不呈现明显的量子尺寸效应 关键词：

A THEORETICAL STUDY ON THE SURFACE ELECTRONIC STRUCTURES OF Si NANO-CLUSTERS

The electronic structures of H,O and OH chemisorbed on Si nano-clusters were calculated with local density functional formalism. Atomic force calculations were used to reach at an optimized chemisorption site for the adsorbates. Different models were used. For all H adsorbed clusters, wider energy gaps are opened up compared with that of bulk Si, and quantum size effect is obviously shown. When a shell of the adsorbed H atoms is replaced by oxygen atoms, oxygen induced tail states appear in the gap. Both occupied and unoccupied states exist, and the gap is reduced from that in all H-terminated cases. For O atoms replaced by OH, the tail states become all occupied, but the gap widths do not differ much. No quantum size effects are observable for both O and OH adsorption.