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.

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收藏

页码：293 / 297

页数：5

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