Au钝化Si(100)表面的电子特性

Electronic structure of Au passivation Si(100) surface

用TB -LMTO方法研究单层的Au原子在理想的Si(10 0 )表面的化学吸附。计算了Au原子在不同位置的吸附能 ,吸附体系与清洁Si(10 0 )表面的层投影态密度 ,以及电子转移情况。结果表明 ,Au原子在吸附面上方的A位 (顶位 )吸附最稳定 ,Au钝化Si(10 0 )表面可以取得明显的钝化效果 ,这一结论与实验事实相符合。

The chemisorption of one monolayer Au atoms on an ideal Si(100) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of adsorption system of a Au atom on different sites are calculated. The layer projected density of states are calculated and compared with that of the clean surface. The charge transfer is investigated. It is found that the most stable position is at a site (top site) above the Si(100) surface for the adsorbed Au atoms. The passivation effect of Au atoms on Si(100) surface is apparent, which is in agreement with the experiment results.