First principles calculations of electronic and optical properties of Mo-doped rutile TiO2

CORC > 苏州纳米技术与纳米仿生研究所 > 中国科学院苏州纳米技术与纳米仿生研究所 > 纳米器件及相关材料研究部 > 刘建平团队

	First principles calculations of electronic and optical properties of Mo-doped rutile TiO2
	Kong JJ (孔俊杰)
刊名	Journal of Alloys and Compounds
	2010-09-24
卷号	507 期号:1 页码:33-37
关键词	Rutile TiO2 Mo-doped First principles Electronic structures and optical properties Computer simulation
通讯作者	Li, CS
合作状况	其它
英文摘要	Based on the density functional pseudopotential method, the electronic structures and the optical properties for Mo-doped rutile TiO2 are comparatively investigated in detail. Mo substitution of the Ti sites induces effective reduction of the band gap of TiO2, and the band gap being continuously reduced when increasing Mo doping level. For the pure TiO2, the Fermi level locates at the valence band maximum, while it shifts to the conduction band and exhibits metal-like characteristic after Mo atoms are introduced into the TiO2 supercell. The calculated optical properties indicate that the optical energy gap is increased after Mo doping. More importantly, absorption in the visible-light region is found, which originates from the intraband transition of the Mo 4d bands and the conduction bands. These calculations provide electronic structure evidence that, the Mo-doped rutile TiO2 system could be a potential candidate for photoelectrochemical application due to the increase in its photocatalytic activity.
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000283005300012
公开日期	2010-12-31
内容类型	期刊论文
源URL	[http://58.210.77.100/handle/332007/292]
专题	苏州纳米技术与纳米仿生研究所_纳米器件及相关材料研究部_刘建平团队
推荐引用方式 GB/T 7714	Kong JJ . First principles calculations of electronic and optical properties of Mo-doped rutile TiO2[J]. Journal of Alloys and Compounds,2010,507(1):33-37.
APA	Kong JJ .(2010).First principles calculations of electronic and optical properties of Mo-doped rutile TiO2.Journal of Alloys and Compounds,507(1),33-37.
MLA	Kong JJ ."First principles calculations of electronic and optical properties of Mo-doped rutile TiO2".Journal of Alloys and Compounds 507.1(2010):33-37.