First-principles study of the diffusion of hydrogen in ZnO

被引：203

作者：

Wardle, M. G. ^{[1
]}

Goss, J. P. ^{[1
]}

Briddon, P. R. ^{[1
]}

机构：

[1] Newcastle Univ, Sch Nat Sci, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 96卷 / 20期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevLett.96.205504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Zinc oxide, a wide-gap semiconductor, typically exhibits n-type conductivity even when nominally undoped. The nature of the donor is contentious, but hydrogen is a prime candidate. We present ab initio calculations of the migration barrier for H, yielding a barrier of less than similar to 0.5 eV. This indicates isolated hydrogen is mobile at low temperature and that thermally stable H-related donors must logically be trapped at other defects. We argue this is also true for other oxides where H is a shallow donor.

引用

页数：4

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