An ab initio study of SiH2 fragments on the Si(001) surface

被引：27

作者：

Bowler, DR

Goringe, CM

机构：

[1] Department of Materials, Oxford University, Oxford OX1 3PH, Parks Road

来源：

SURFACE SCIENCE | 1996年 / 360卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

computer simulations; density functional calculations; disilane; silicon; surface chemical reactions;

D O I：

10.1016/0039-6028(96)00730-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory calculations have been performed to find the minimum energy adsorption configuration for SiH2 on the Si(001) surface. Of the four sites considered, the two most stable are found to differ in adsorption energy by less than 0.01 eV, The energy of a second adsorption event on an adjacent site has been evaluated for the two favourable structures; in one case a strong repulsive interaction is found between the adsorbates, effectively preventing this structure from contributing to the growth mechanism. Recent experimental studies are assessed in the light of these results.

引用

页码：L489 / L494

页数：6

共 17 条

[1]

[Anonymous], COMMUNICATION

[2] ROLE OF HYDROGEN DESORPTION IN THE CHEMICAL-VAPOR DEPOSITION OF SI(100) EPITAXIAL-FILMS USING DISILANE [J].