First-principles molecular-dynamics study of native oxide growth on Si(001)

被引：65

作者：

Ciacchi, LC ^{[1
]}

Payne, MC ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 95卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.95.196101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Through first-principles molecular dynamics we study the low-temperature oxidation of the Si(001) surface from the initial adsorption of an O-2 molecule to the formation of a native oxide layer. Peculiar features of the oxidation process are the early, spontaneous formation of Si4+ species, and the enhanced reactivity of the surface while the reactions proceed, until saturation is reached at a coverage of 1.5 ML. The channels for barrierless oxidation are found to be widened in the presence of both boron and phosphorous impurities.

引用

页数：4

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