Boron-hydrogen complexes in diamond

被引：47

作者：

Goss, JP ^{[1
]}

Briddon, PR

Sque, SJ

Jones, R

机构：

[1] Newcastle Univ, Dept Phys, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England

[2] Univ Exeter, Sch Phys, Exeter EX4 4QL, Devon, England

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.69.165215

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Boron in diamond traps hydrogen forming passive B-s-H pairs. Boron trapping two deuterium atoms has been speculated as forming a shallow donor (0.23-0.34 eV below the conduction band). We present the results of first-principles calculations of boron complexes with 2-4 hydrogen atoms. The binding energy of the second and subsequent H atoms is small and none of the structures found are shallow donors. We also present the structure of interstitial boron, the boron-vacancy complex, and their interaction with hydrogen.

引用

页码：165215 / 1

页数：8

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