First-principles calculation of hydrogen diffusion barriers on Si(001)-2x1 surface

被引：7
|
作者：
Peng, JP [1 ]
Mann, DJ [1 ]
Randall, J [1 ]
机构：
[1] Zyvex Corp, Richardson, TX 75081 USA
来源：
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2005年 / 2卷 / 02期
关键词：
density functional calculations; models of surface chemical reactions; diffusion and migration; hydrogen atom; silicon;
D O I：
10.1166/jctn.2005.114
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Barriers for hydrogen diffusion on Si(001)-2 x 1 surface along 12 elemental pathways have been studied by means of first-principles calculations. The calculations were performed based on density functional theory (DFT) with generalized gradient approximation (GGA). The calculated barriers of intra-row and intra-dimer hydrogen diffusion on clean surface are 10% and 11% lower than that experimentally observed, respectively. With the adjusted barrier and a known or reasonable assumed attempt frequency, the average hydrogen hopping time on Si(001)-2 x 1 surface at specific temperature can be estimated.
引用
收藏
页码：293 / 297
页数：5
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