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首页> 外文期刊>Physical review >Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H:Si(001)-(2 X 1) surface
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Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H:Si(001)-(2 X 1) surface

机译：H：Si（001）-（2 X 1）表面上孤立的悬空键，悬空键线和悬空键簇的理论研究

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摘要

We theoretically study the electronic band structure of isolated unpaired and paired dangling bonds (DBs), DB wires, and DB clusters on H: Si(001)-(2 X 1) surface using extended Hueckel theory and report their effect on the Si band gap. We show that an isolated unpaired DB introduces a near-midgap state, whereas a paired DB leads to π and π~* states, similar to those introduced by an unpassivated asymmetric dimer (AD) Si(001)-(2 X 1) surface. On the other hand, the surface state induced due to an unpaired DB wire in the direction along the dimer row (referred to as [110]) has a large dispersion due to the strong coupling between the adjacent DBs, being 3.84 A apart. However, in the direction perpendicular to the dimer row (referred to as [110]), the DBs are 7.68 A apart and there is a reduced coupling between them due to exponential dependence of the wave function, leading to a small dispersion. Moreover, a paired DB wire in the [110] direction introduces π and π~* states similar to those of an AD surface, but with a large dispersion, and a paired DB wire in the [110] direction exhibits surface states with a smaller dispersion, as expected. Besides this, we report the electronic structure of different DB clusters, which exhibit states inside the band gap that can be interpreted as superpositions of states due to unpaired and paired DBs.
机译：我们使用扩展的Hueckel理论从理论上研究了H：Si（001）-（2 X 1）表面上孤立的不成对和成对的悬空键（DBs），DB导线和DB簇的电子能带结构，并报告了它们对Si带的影响间隙。我们显示了一个孤立的不成对的DB引入了近中隙状态，而成对的DB导致了π和π〜*状态，类似于由非钝化非对称二聚体（AD）Si（001）-（2 X 1）表面引入的状态。 。另一方面，由于不成对的DB线沿二聚体行的方向（称为[110]）而引起的表面状态由于相邻DB之间的强耦合而相距3.84A而具有较大的分散。但是，在垂直于二聚体行的方向（称为[110]），DB之间的距离为7.68 A，并且由于波动函数的指数依赖性，DB之间的耦合减小，从而导致较小的色散。此外，成对的DB线在[110]方向上引入与AD表面相似的π和π〜*状态，但是散布较大，而成对的DB线在[110]方向上呈现出较小的表面状态。如预期的那样分散。除此之外，我们报告了不同数据库簇的电子结构，这些电子簇在带隙内表现出状态，这些状态可以解释为由于未配对和成对的数据库而导致的状态叠加。

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