Atomic and electronic properties of P/Si(1 1 1)-(2 × 1) surface
Atomic and electronic properties of P/Si(1 1 1)-(2 × 1) surface
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P/Si(1 1 1)-(2 × 1)表面的原子和电子性质
DOI：
10.1051/epjap/2011110139
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发表时间：
2011
影响因子：
1
通讯作者：
M. Çakmak
中科院分区：
文献类型：
--
作者：
Z. Ayduğan;Ç. Kaderoğlu;B. Alkan;M. Çakmak
采用基于赝势的从头算密度泛函理论（DFT）方法，研究了Si（111）-（2 × 1）表面上取代态磷（P）的原子和电子性质.在图1中，我们分别考虑了π -键合链标记位点1-4中P吸附原子的四个不同的可能结合位点。我们已经发现，在π键合链中的位置1的位置是能量上比其他结合位点更有利，约0.1 eV/吸附原子。我们还计算了相应的表面电子能带结构，在Si（111）-（2 × 1）表面的基本带隙中发现了一个表面态C.计算表明，P/Si（111）-（2 × 1）表面具有金属性质.为了解释这种表面态在成键几何中的性质，我们描绘了表面布里渊区（SBZ）J <$bar{J}$点处的总电荷密度和部分电荷密度等值线图。
The atomic and electronic properties of the substitutional phosphorus (P) on the Si(1 1 1)-(2 × 1) surface have been studied by using the ab initio density functional theory (DFT) based on pseudopotential approach. We have considered four different possible binding sites for P adatom in the π -bonded chain labeled sites 1–4 respectively in Figure 1. We have found that the site 1 position in the π -bonded chain was energetically more favorable than the other binding sites, by about 0.1 eV/adatom. We have also calculated the corresponding surface electronic band structure and found one surface state, labeled C, in the fundamental band gap of Si(1 1 1)-(2 × 1) surface. Our calculations show that the P/Si(1 1 1)-(2 × 1) surface has a metallic character in the nature. In order to explain the nature of this surface state in the bonding geometry, we have depicted the total and partial charge density contours plots at the J ¯ $ \bar{J}$ point of the surface Brillouin zone (SBZ).