期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 113, 期 19, 页码 8460-8464出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp811507r
关键词
-
资金
- National Natural Science Foundation of China [NSFC-50401002]
- National Hi-tech (R&D) project of China [2006AA03Z305]
Electronic band structure and optical properties of Cr-doped ZnO were studied using the density functional method within the generalized-gradient approximation. Three configurations with the substitution of Zn by one and two Cr atoms in different positions were considered. For the pure ZnO, the Fermi level locates at the valence band maximum, while it shifts to the conduction band and exhibits metal-like characteristic after Cr atoms are introduced into the ZnO supercell. The calculated optical properties indicate that the optical energy gap is increased after Cr doping. More importantly, strong absorption in the visible-light region is found, which originates from the intraband transition of the Cr 3d bands and the conduction bands. Our calculations provide electronic structure evidence that, in addition to usage as short-wave length optoelectronic devices, the Cr-doped ZnO system could be a potential candidate for photoelectrochemical application due to the increase in its photocatalytic activity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据