Atomic Structure and Diffusion of Hydrogen in ZnO

被引:21
作者
Bang, Junhyeok [1 ]
Chang, K. J. [1 ]
机构
[1] Korea Adv Inst Sci & Technol, Dept Phys, Taejon 305701, South Korea
关键词
ZnO; Hydrogen; n-type conductivity; Electronic structure; P-TYPE ZNO; PULSED-LASER DEPOSITION; GROUP-I ELEMENTS; THIN-FILMS; ELECTRICAL-PROPERTIES; DOPANT; TEMPERATURE; FABRICATION; MGXZN1-XO; EMISSION;
D O I
10.3938/jkps.55.98
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Using first-principles theoretical calculations, we investigate the atomic structure and the diffusion pathway and barrier of hydrogen in ZnO. We find that an interstitial H is energetically more stable at a bond-centered position than at an anti-bonding site of an O atom. We examine the stable geometry of a defect complex consisting of hydrogen and a Zn vacancy and find that the O-H bond is oriented along the c-axis in the wurtzite structure. The energy barrier for the migration of an interstitial H is around 0.4 - 0.5 eV while that for a substitutional H at an O site is about 1.7 eV, indicating that the substitutional H is thermally more stable. Kinetic Monte Carlo simulations confirm that the substitutional H diffuses Out at annealing temperatures higher than that for the interstitial H.
引用
收藏
页码:98 / 102
页数:5
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