The effect of Ag adsorption on the structural, electronic, and optical properties of the ZnO(10(1)over-bar0) surface: A first-principles study

被引：2
|
作者：
Lahmer, M. A. [1 ]
机构：
[1] Univ Boumerdes, Dept Phys, Boumerdes 35000, Algeria
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2016年 / 96-97卷
关键词：
ZnO; Noble metal; Adsorption; First principles; Catalyst; WORK-FUNCTIONS; AB-INITIO; ZNO; DEFECTS; 10(1)OVER-BAR0; CHEMISORPTION; SEMICONDUCTOR; MECHANISM; ZNO(0001); ACCURATE;
D O I：
10.1016/j.jpcs.2016.05.007
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The effect of the Ag adsorption on the structural, electronic and optical properties of the clean ZnO(10 (1) over bar0) surface was investigated using the first principles method. The obtained results show that adsorbed Ag atoms transfer charge to the surface which results in a charge accumulation in near-surface region accompanied with a decrease of the work function. On the other hand, our results show that the adsorption of Ag atoms leads also to the new optical absorption peaks in the visible region which could improve ZnO photocatalytical properties. (C) 2016 Elsevier Ltd. All rights reserved.
引用
收藏
页码：107 / 114
页数：8
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