硅(100)表面锂、铍和铝超薄覆盖层的电子结构

V. Zavodinsky, O. Gorkusha
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引用次数: 0

摘要

在密度泛函理论和假势法的框架内,对 "硅(100)基底加无序二维金属层(锂、铍或铝)"体系的电子态密度进行了计算。在 Be-Si 系统中发现了最大带隙(单原子层为 1.03 eV)。在该体系中,当沉积四个单原子层时,带隙消失。在锂-硅体系中(单原子层为 0.98 eV),两个单原子层的带隙就会消失。在铝硅体系中(四个单原子层为 0.50 eV),三个单原子层的带隙就会消失。带隙的这种行为可以用基底表面态的钝化和吸附金属电子结构的特殊性来解释。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Electronic Structure of Li, Be, and Al Ultrathin Coverings on the Si(100) Surface
Within the framework of density functional theory and the pseudopotential method, calculations of the density of electronic states of the system “Si(100) substrate plus disordered two-dimensional metal layers (Li, Be or Al)” with a thickness of one to four single-atomic layers were carried out during growth at 0°K. It is shown that the electronic structure of the first single-atomic layers of these metals on Si(100) has band gaps. The maximum band gap was found in the Be-Si system (1.03 eV for a single-atomic layer). In this system, the band gap disappears when four single-atomic layers are deposited. In the Li-Si system (0.98 eV for a single-atomic layer) it disappears for two single-atomic layers. In the Al-Si–system (0.50 eV with four single-atomic layers), the band gap disappears for three single-atomic layers. This behavior of the band gap can be explained by the passivation of the substrate surface states and the peculiarities of the electronic structure of the adsorbed metals.
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