AB-INITIO STUDY OF SUBSTITUTIONAL BORON AND THE BORON-HYDROGEN COMPLEX IN DIAMOND

被引：40
|
作者：
BREUER, SJ
BRIDDON, PR
机构：
[1] Department of Physics, University of Newcastle Upon Tyne, Newcastle upon Tyne
来源：
PHYSICAL REVIEW B | 1994年 / 49卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.49.10332
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Local-density-functional theory is used to determine the structure of minimum energy of a substitutional boron atom in diamond and a hydrogen atom bonded to that point defect. It is found that the substitutional boron is an on-site impurity with a vibrational frequency of 1288 cm-1. It is also found that the hydrogen atom takes up a position in a [100] direction relative to the boron atom. This is in contrast to the structure of similar acceptor-hydrogen complexes in silicon and other tetrahedrally bonded semiconductors. The vibrational frequency associated with the stretching mode of the boron-hydrogen bond is caculated to be between 2540 cm-1 and 2655 cm-1.
引用
收藏
页码：10332 / 10336
页数：5
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