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

[31] Ab-initio calculations of the electronic and atomic structure of solids and their surfaces
Drchal, V
Kudrnovsky, J
Turek, I
COMPUTER PHYSICS COMMUNICATIONS, 1996, 97 (1-2) : 111 - 123
[32] Ab-initio calculations of the electronic and atomic structure of solids and their surfaces
Acad of Sciences of the Czech, Republic, Praha, Czech Republic
Comput Phys Commun, 1-2 (111-123):
[33] An ab initio study of hydrogen adsorption on ZnO(10(1)over-bar0)
Wander, A
Harrison, NM
JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (26): : 6191 - 6193
[34] Ab initio molecular orbital study of adsorption of atomic hydrogen on graphite: Insight into hydrogen storage in carbon nanotubes
Yang, FH
Yang, RT
CARBON, 2002, 40 (03) : 437 - 444
[35] Ab initio study of hydrogen in titanium beryllides
Bachurin, D. V.
Stihl, C.
Vladimirov, P. V.
COMPUTATIONAL MATERIALS SCIENCE, 2024, 231
[36] Reduction of uranyl by hydrogen: an ab initio study
Vallet, V
Schimmelpfennig, B
Maron, L
Teichteil, C
Leininger, T
Gropen, O
Grenthe, I
Wahlgren, U
CHEMICAL PHYSICS, 1999, 244 (2-3) : 185 - 193
[37] An ab initio study of platinum hydrogen interaction
Pacheco, J. H.
Bravo, A.
Novaro, O.
REVISTA MEXICANA DE FISICA, 2006, 52 (05) : 394 - 397
[38] Ab initio study of hydrogen abstraction reactions
Basch, H
Hoz, S
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (24): : 4416 - 4431
[39] Ab initio comparative study of zincblende and wurtzite ZnO
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Chin. Phys. Lett., 2007, 4 (1032-1034):
[40] Superconductivity in an expanded phase of ZnO: an ab initio study
Hapiuk, D.
Marques, M. A. L.
Melinon, P.
Botti, S.
Masenelli, B.
Flores-Livas, J. A.
NEW JOURNAL OF PHYSICS, 2015, 17

← 1 2 3 4 5 →