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首页> 外文期刊>Philosophical Magazine Letters >Arsenic adsorption onto silicon stepped surfaces: a study at semiempirical level
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Arsenic adsorption onto silicon stepped surfaces: a study at semiempirical level

机译：砷在硅台阶表面上的吸附：半经验水平的研究

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摘要

As adsorption onto Si surfaces vicinal to (100) has been studied using the Hartree-Fock method at a semiempirical level and a cluster model of the surface steps. The simulation conditions apply to the dilute limit of the adsorbate concentration. Accordingly, one As atom is placed on the step in a substitutional or interstitial location, either above or below the surface. The optimal configuration of the system is evaluated from a steepest-descent energy minimization. The central finding is that As is preferably adsorbed in the interstitial location and the physical explanation is that this location allows both a stronger electrostatic coupling with the surface and a lower stress than in the case of the substitutional impurity. This result represents a significant divergence with respect to the known properties of the bulk impurity. It can, however, consistently account for known features of heteroepitaxial growth of As on Si(l00).
机译：由于已使用Hartree-Fock方法在半经验水平和表面台阶的聚类模型中研究了对（100）附近的Si表面的吸附。模拟条件适用于被吸附物浓度的稀释极限。因此，一个As原子在表面上方或下方以替代或填隙位置放置在台阶上。该系统的最佳配置是从最大下降能量最小化来评估的。中心发现是，As最好吸附在间隙位置，而物理解释是，与取代杂质相比，该位置既允许与表面的静电耦合更强，又具有较低的应力。该结果表示相对于本体杂质的已知性质有很大的差异。但是，它可以始终如一地解释As在Si（100）上异质外延生长的已知特征。

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