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

共 50 条

[21] Ab Initio Studies of Hydrogen Defects in CdTe
Rak, Z. S.
Mahanti, S. D.
Mandal, Krishna C.
JOURNAL OF ELECTRONIC MATERIALS, 2009, 38 (08) : 1539 - 1547
[22] Half-metallic ferromagnetism in Ag-doped ZnO: An ab initio study
Li, Ai-Yu
Li, Xiao-Dan
Lin, Qiu-Bao
Wu, Shun-Qing
Zhu, Zi-Zhong
SOLID STATE SCIENCES, 2012, 14 (07) : 769 - 772
[23] Ab Initio Modeling of the ZnO-Cu(111) Interface
Mondal, Krishnakanta
Megha
Banerjee, Arup
Fortunelli, Alessandro
Walter, Michael
Moseler, Michael
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (01) : 764 - 771
[24] Is There a ZnO Face Stable to Atomic Hydrogen?
Bruno, Giovanni
Giangregorio, Maria Michela
Malandrino, Graziella
Capezzuto, Pio
Fragala, Ignazio L.
Losurdo, Maria
ADVANCED MATERIALS, 2009, 21 (17) : 1700 - +
[25] Ab initio study of small zinc sulfide crystallites
Muilu, J
Pakkanen, TA
SURFACE SCIENCE, 1996, 364 (03) : 439 - 452
[26] Ab initio study of CO adsorption on PdGa(110)
Bechthold, P.
Jasen, P. V.
Ardenghi, J. S.
Gonzalez, E. A.
Juan, A.
COMPUTATIONAL MATERIALS SCIENCE, 2013, 71 : 192 - 196
[27] Ab initio investigation on the experimental observation of metallic hydrogen
Zhang, Xiao-Wei
Wang, En-Ge
Li, Xin-Zheng
PHYSICAL REVIEW B, 2018, 98 (13)
[28] Ab Initio Thermodynamics of Oxygen Vacancies and Zinc Interstitials in ZnO
Bjorheim, Tor S.
Kotomin, Eugene
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (24): : 4238 - 4242
[29] Hydrogen impurity in yttria: Ab initio and μSR perspectives
Silva, E. L.
Marinopoulos, A. G.
Vilao, R. C.
Vieira, R. B. L.
Alberto, H. V.
Piroto Duarte, J.
Gil, J. M.
PHYSICAL REVIEW B, 2012, 85 (16)
[30] Electronic structure and magnetic properties of Mn-doped ZnO nanotubes: An ab initio study
He, A. L.
Wang, X. Q.
Fan, Y. Q.
Feng, Y. P.
JOURNAL OF APPLIED PHYSICS, 2010, 108 (08)

← 1 2 3 4 5 →