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

引用

页数：3

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