Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study

doi:10.1016/j.solener.2018.01.056

	Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study
	Zhao, Yali 1; Lin, Yanming 1; Wang, Guanshi 1; Jiang, Zhenyi 1; Zhang, Ruiqin 2; Zhu, Chaoyuan 3,4
刊名	SOLAR ENERGY
	2018-03-01
卷号	162 页码:306-316
关键词	Heterostructure Codoping Visible-light photocatalyst Density functional theory
ISSN号	0038-092X
DOI	10.1016/j.solener.2018.01.056
英文摘要	The geometrical, electronic and optical properties of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure systems have been investigated systematically on the basis of spin-polarized density functional theory calculations. Our calculated results indicate that the band gap of TiO2/g-C3N4 heterostructure has an obvious narrowing compared with pure TiO2 (1 0 1) surface, and (Cu, N) codoping can induce some impurity states of N 2p and hybridized states of Cu 3d and N 2p appearing in the forbidden gap of TiO2/g-C3N4 heterostructure, which lead to a decrease of the photon excitation energy and an obvious redshift of the optical absorption edge. Moreover, the charge density difference calculations of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure systems show that the excited electrons and holes will eventually accumulate in (co)doping TiO2 (1 0 1) surface and g-C3N4 monolayer, respectively, which can effectively reduce the recombination of the photogenerated electron-hole pairs by the interfacial coupling of between TiO2 (1 01) surface and g-C3N4 monolayer. This work not only investigates systematically the electronic and optical properties of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure, but also suggests that (Cu, N) codoped TiO2/g-C3N4 heterostructure is a preferable visible-light photocatalyst.
资助项目	National Natural Science Foundation of China[11447030] ; National Natural Science Foundation of China[51572219] ; Project of Natural Science Foundation of Shaanxi Province of China[2016JQ1038] ; Project of Natural Science Foundation of Shaanxi Province of China[2015JM1018] ; Scientific Research Program - Shaanxi Provincial Education Department of China[15JK1714] ; Science Foundation of Northwest University of China[14NW23] ; Double First-class University Construction Project of Northwest University
WOS关键词	DENSITY-FUNCTIONAL THEORY ; DOPED TIO2 NANOPARTICLES ; SOL-GEL METHOD ; VISIBLE-LIGHT ; ANATASE TIO2 ; RUTILE TIO2 ; G-C3N4/TIO2 HETEROSTRUCTURE ; THIN-FILMS ; Z-SCHEME ; WATER
WOS研究方向	Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000427218600030
资助机构	National Natural Science Foundation of China ; Project of Natural Science Foundation of Shaanxi Province of China ; Scientific Research Program - Shaanxi Provincial Education Department of China ; Science Foundation of Northwest University of China ; Double First-class University Construction Project of Northwest University
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/47513]
专题	中国科学院近代物理研究所
通讯作者	Lin, Yanming; Jiang, Zhenyi
作者单位	1.Northwest Univ, Inst Modern Phys, Shaanxi Key Lab Theoret Phys Frontiers, Xian 710069, Shaanxi, Peoples R China 2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 3.Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 30050, Taiwan 4.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30050, Taiwan
推荐引用方式 GB/T 7714	Zhao, Yali,Lin, Yanming,Wang, Guanshi,et al. Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study[J]. SOLAR ENERGY,2018,162:306-316.
APA	Zhao, Yali,Lin, Yanming,Wang, Guanshi,Jiang, Zhenyi,Zhang, Ruiqin,&Zhu, Chaoyuan.(2018).Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study.SOLAR ENERGY,162,306-316.
MLA	Zhao, Yali,et al."Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study".SOLAR ENERGY 162(2018):306-316.