Ab initio Study of Atomic Hydrogen on ZnO Surfaces

被引：10
|
作者：
Siao, Yu-Jin [1 ]
Liu, Po-Liang [1 ]
Wu, Yen-Ting [1 ]
机构：
[1] Natl Chung Hsing Univ, Grad Inst Precis Engn, Taichung 402, Taiwan
来源：
APPLIED PHYSICS EXPRESS | 2011年 / 4卷 / 12期
关键词：
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ULTRASOFT PSEUDOPOTENTIALS; EPITAXY; GROWTH;
D O I：
10.1143/APEX.4.125601
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The first-principles density functional theory is used to study the interaction of atomic hydrogen with ZnO surfaces. We find that atomic-hydrogen environments significantly reduce ZnO surface formation energies with hydrogen adsorption on the surface. The negative surface energy of the O-terminated ZnO(0001) surface is demonstrated in the O- and H-rich limits. The roughening and damage of ZnO surfaces are discussed in the context of the fluctuation of the surface formation energy. (C) 2011 The Japan Society of Applied Physics
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页数：3
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