Influence of Surface Bond on Electronic Structure of Si (111) Quantum Surface

YIN Jun; HUANG Wei-qi; HUANG Zhong-mei; MIAO Xin-jian; LIU Ren-ju; ZHOU Nian-jie

doi:10.3788/fgxb20143509.1082

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Influence of Surface Bond on Electronic Structure of Si (111) Quantum Surface

更新时间：2020-08-12

- Influence of Surface Bond on Electronic Structure of Si (111) Quantum Surface
- Chinese Journal of Luminescence Vol. 35, Issue 9, Pages: 1082-1086(2014)
- 作者机构：
  
  贵州大学纳米光子物理研究所光电子技术与应用省重点实验室,贵州贵阳,550025
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20143509.1082
  CLC： O471.5
- Received：12 June 2014，
  
  Revised：13 July 2014，
  
  Published：03 September 2014
- 稿件说明：
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尹君, 黄伟其, 黄忠梅等. 表面键合对硅(111)量子面电子结构的影响[J]. 发光学报, 2014,35(9): 1082-1086

YIN Jun, HUANG Wei-qi, HUANG Zhong-mei etc. Influence of Surface Bond on Electronic Structure of Si (111) Quantum Surface[J]. Chinese Journal of Luminescence, 2014,35(9): 1082-1086
尹君, 黄伟其, 黄忠梅等. 表面键合对硅(111)量子面电子结构的影响[J]. 发光学报, 2014,35(9): 1082-1086 DOI： 10.3788/fgxb20143509.1082.

YIN Jun, HUANG Wei-qi, HUANG Zhong-mei etc. Influence of Surface Bond on Electronic Structure of Si (111) Quantum Surface[J]. Chinese Journal of Luminescence, 2014,35(9): 1082-1086 DOI： 10.3788/fgxb20143509.1082.

摘要

将纳米硅薄膜看成理想的一维限制的量子面结构，通过第一性原理计算研究了不同厚度的硅（111）量子面的能带结构及态密度。随着量子面厚度的变化，在SiH键钝化较好的量子面结构上，其带隙宽度变化主要遵循量子限制效应规律。当在表面掺杂时，模拟计算表面含SiN键的硅（111）量子面的结果表明：在一定厚度范围内，带隙宽度主要由量子限制效应决定；超过这个厚度，带隙宽度同时受量子限制效应和表面键合结构的影响。保持量子面厚度不变，表面掺杂浓度越大则带隙变窄效应越明显。同样，模拟计算含SiYb键的硅（111）量子面的结果也有同样的效应。几乎所有的模拟计算结果都显示：量子面的能带结构均呈现出准直接带隙特征。

Abstract

We regard the nanocrystalline silicon films as an ideal one-dimensional quantum limiting surface structure

and study the band structure and density of states of the different thickness silicon (111) quantum surface by the first-principles calculation. As the change of the thickness of the quantum surface well passivated by SiH bond

the band gap mainly follow the quantum confinement effect. When the silicon (111) quantum surface contains SiN bond

the simulated results show that the band gap is mainly determined by the quantum confinement effect in a certain range of thickness

but beyond the thickness

the band gap is determined by both the quantum confinement effect and bond structure. While maintaining a constant thickness

the greater doping concentration of the quantum surface

the more obvious the band gap narrowing effect. Similarly

the simulated result of silicon (111) quantum surface which contain SiYb has the same effect. It is worth noting that almost all of the simulated results show that the band structures of the quantum surface show quasi-direct band gap characteristics.

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references

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