Ab initio derivation of the electronic structure properties across the Cu-Cu2O interface

被引:5
作者
Blajiev, OL [1 ]
Hubin, A [1 ]
机构
[1] Vrije Univ Brussels, Dept Met Electrochem & Mat Sci, B-1050 Brussels, Belgium
关键词
Cu-Cu(2)O interface; Schottky barrier; density functional theory; electronic structure; charge transport;
D O I
10.1016/j.electacta.2005.03.072
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
The interface between the Cu and Cu(2)O is investigated by means of the density functional theory. Several parameters representing the effects of the electronic structure of the boundary are derived. They show that there exist a continuous chemical bonding across the Cu-Cu(2)O system. This is not compatible with the usual Schottky barrier model and because of that a new qualitative scheme of the band alignment is proposed. A possible way for a quantitative interpretation of the experimental current-potential data in the framework of the electronic structure concept is considered. (C) 2005 Elsevier Ltd. All rights reserved.
引用
收藏
页码:4297 / 4307
页数:11
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