Ab-initio study of indium, nitrogen codoping effect on the structure and properties of TiO2

doi:10.1088/2053-1591/ab1e0c

	Ab-initio study of indium, nitrogen codoping effect on the structure and properties of TiO2
	Khan, Matiullah; Zeng, Yi; Lan, Zhenhua; Lin, Maohua
刊名	MATERIALS RESEARCH EXPRESS
	2019-08-01
卷号	6 期号:8
关键词	In N codoped TiO2 band structure optical properties
ISSN号	2053-1591
DOI	10.1088/2053-1591/ab1e0c
文献子类	Article
英文摘要	With indium and nitrogen as a pair of dopants, different substitutional defects are induced in the structure of anatase TiO2. Along with substitutional point defects, oxygen vacancy is created for charge compensation/stabilization of the defect induced system. The In 5p states associated with the indium are coupled with the O 2p states narrowing the band gap of TiO2, and inducing visible light absorption. Nitrogen doping in TiO2 created isolated N 2p stated above the valence band maximum. With respect to the position of dopants, three different In, N co-doped models are introduced. Moreover, the In, N compensated co-doped configuration is also developed. The In 5p and N 2p states of the dopants are strongly coupled with the host O 2p states reducing the band of TiO2. The indium and nitrogen doped 5.477 angstrom apart from each other in the lattice of TiO2 (anatase) provided maximum absorption in the visible regime among the codoped models. The theoretical findings can explain the experimental observations and widen the applications spectrum of TiO2. ( )
WOS研究方向	Materials Science
语种	英语
出版者	IOP PUBLISHING LTD
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/26956]
专题	中国科学院上海硅酸盐研究所
推荐引用方式 GB/T 7714	Khan, Matiullah,Zeng, Yi,Lan, Zhenhua,et al. Ab-initio study of indium, nitrogen codoping effect on the structure and properties of TiO2[J]. MATERIALS RESEARCH EXPRESS,2019,6(8).
APA	Khan, Matiullah,Zeng, Yi,Lan, Zhenhua,&Lin, Maohua.(2019).Ab-initio study of indium, nitrogen codoping effect on the structure and properties of TiO2.MATERIALS RESEARCH EXPRESS,6(8).
MLA	Khan, Matiullah,et al."Ab-initio study of indium, nitrogen codoping effect on the structure and properties of TiO2".MATERIALS RESEARCH EXPRESS 6.8(2019).