A theoretical study of the B-H and Al-H complexes in Si

被引：2
|
作者：
Zhou, Y
Luchsinger, R
Meier, PF
机构：
来源：
ICDS-18 - PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON DEFECTS IN SEMICONDUCTORS, PTS 1-4 | 1995年 / 196-卷
关键词：
silicon; acceptor-hydrogen; boron-hydrogen; aluminum-hydrogen; density functional;
D O I：
10.4028/www.scientific.net/MSF.196-201.885
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The microscopic structure of boron-hydrogen and aluminum-hydrogen complexes in crystalline silicon are studied by performing ab initio calculations based on the density functional theory. The bond-center configuration is found to be most stable for B-Hin Si. For Al-Il in Si, two nearly-degenerate stable structures have been obtained. A detailed study of H zero-point motion has been carried out, which is seen to be necessary in understanding the ground state properties. H vibrations have also been investigated for both systems.
引用
收藏
页码：885 / 889
页数：5
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