DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2

doi:10.3390/ma11020313

	DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2
	Gul, Sahar Ramin 1; Khan, Matiullah 2; Yi, Zeng ; Wu, Bo 1
刊名	MATERIALS
	2018
卷号	11 期号:2
关键词	density functional theory Fe N-TiO2 optical properties
ISSN号	1996-1944
DOI	10.3390/ma11020313
英文摘要	The location and nature of the doped elements strongly affect the structural, electronic and optical properties of TiO2. To tailor the band structure and modify the photoelectrochemical properties of TiO2, a pair of dopants is selected. Fe and N atoms are inserted in the TiO2 network at substitutional and interstitial sites with different relative distances. The main objective behind the different locations and sites of the doped elements is to banish the isolated unoccupied states from the forbidden region that normally annihilates the photogenerated carriers. Fe at the Ti site and N at the O site doped in the TiO2 network separated at a distance of 7.805 angstrom provided a suitable configuration of dopant atoms in terms of geometry and band structure. Moreover, the optical properties showed a notable shift to the visible regime. Individual dopants either introduced isolated unoccupied states in the band gap or disturbed the fermi level and structural properties. Furthermore, the other co-doped configurations showed no remarkable band shift, as well as exhibiting a suitable band structure. Resultantly, comparing the band structure and optical properties, it is argued that Fe (at Ti) and N (at O) doped at a distance of 7.805 angstrom would strongly improve the photoelectrochemical properties of TiO2.
学科主题	Materials Science, Multidisciplinary
出版者	MDPI
WOS记录号	WOS:000427534800140
资助机构	We acknowledge the financial support from National key R & D program of China (2016YFA0201103), Shanghai Technical Platform for Testing and Characterization on Inorganic Materials (14DZ2292900), Key Research Program of Frontier Science CAS, International Partnership Program of Sciences (GJHZ1721), National Natural Science Foundation of China (50971043, 51171046), and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University (STHJ-KF1708). ; We acknowledge the financial support from National key R & D program of China (2016YFA0201103), Shanghai Technical Platform for Testing and Characterization on Inorganic Materials (14DZ2292900), Key Research Program of Frontier Science CAS, International Partnership Program of Sciences (GJHZ1721), National Natural Science Foundation of China (50971043, 51171046), and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University (STHJ-KF1708).
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/24503]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 2.Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Fujian, Peoples R China 3.KUST, Dept Phys, Kohat 26000, Pakistan
推荐引用方式 GB/T 7714	Gul, Sahar Ramin,Khan, Matiullah,Yi, Zeng,et al. DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2[J]. MATERIALS,2018,11(2).
APA	Gul, Sahar Ramin,Khan, Matiullah,Yi, Zeng,&Wu, Bo.(2018).DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2.MATERIALS,11(2).
MLA	Gul, Sahar Ramin,et al."DFT Insights into the Role of Relative Positions of Fe and N Dopants on the Structure and Properties of TiO2".MATERIALS 11.2(2018).