Diffusion and thermal stability of hydrogen in ZnO

被引：131

作者：

Bang, Junhyeok ^{[1
]}

Chang, K. J. ^{[1
]}

机构：

[1] Korea Adv Inst Sci & Technol, Dept Phys, Taejon 305701, South Korea

来源：

APPLIED PHYSICS LETTERS | 2008年 / 92卷 / 13期

基金：

新加坡国家研究基金会;

关键词：

D O I：

10.1063/1.2906379

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We perform both first-principles calculations and kinetic Monte Carlo (kMC) simulations to study the diffusion and thermal stability of hydrogen in ZnO. The migration energy of a substitutional hydrogen (H-O) is 1.7 eV, much higher than the value of 0.4-0.5 eV for an interstitial hydrogen (H-i). Using as input the calculated energy barriers for H diffusion, kMC simulations show that while H-i diffuses out at low temperature, the thermal stability of H-O is maintained up to 475 degrees C, in good agreement with the annealing data. In addition, our calculations suggest that injected hydrogen from air turns into H-O, causing n-type conductivity. (C) 2008 American Institute of Physics.

引用

页数：3

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