Electronic and optical properties of Ti1-xCdxO2:: A first-principles prediction

被引：12
|
作者：
Zhang, X. D. [1 ,5 ]
Guo, M. L. [2 ]
Liu, C. L. [3 ]
Li, W. X. [3 ]
Hong, X. F. [4 ]
机构：
[1] Chinese Acad Med Sci, Inst Radiat Med, Dept Hlth Phys, Tianjin 300192, Peoples R China
[2] Tianjin Inst Urban Construct, Dept Fundamental Subject, Tianjin 300384, Peoples R China
[3] Tianjin Univ, Sch Sci, Dept Appl Phys, Tianjin 300072, Peoples R China
[4] NPIC, Natl Key Lab Nucl Fuel & Mat, Chengdu 610041, Peoples R China
[5] Peking Union Med Coll, Tianjin 300192, Peoples R China
来源：
APPLIED PHYSICS LETTERS | 2008年 / 93卷 / 01期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1063/1.2956671
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
A first-principles study has been carried out to evaluate the electronic and optical properties of rutile Ti1-xCdxO2 as a possible photocatalytic material. It was found that Cd incorporation lead to the enhancement of p states in the top of valence band and the decrease of band gap. The optical transition between Cd p and O p enhances gradually and shifts to high energy range with increasing Cd concentration. Furthermore, optical absorption of Ti1-xCdxO2 increases in the visible range. (C) 2008 American Institute of Physics.
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页数：3
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