A strategy of enhancing the photoactivity of TiO2 containing nonmetal and transition metal dopants

doi:10.1088/1674-1056/23/2/027305

中国物理B ›› 2014, Vol. 23 ›› Issue (2): 27305-027305.doi: 10.1088/1674-1056/23/2/027305

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants

李伟, 韦世豪, 段香梅

Faculty of Science, Ningbo University, Ningbo 315211, China

收稿日期:2013-07-23 修回日期:2013-09-11 出版日期:2013-12-12 发布日期:2013-12-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11074135).

A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants

Li Wei (李伟), Wei Shi-Hao (韦世豪), Duan Xiang-Mei (段香梅)

Faculty of Science, Ningbo University, Ningbo 315211, China

Received:2013-07-23 Revised:2013-09-11 Online:2013-12-12 Published:2013-12-12
Contact: Duan Xiang-Mei E-mail:duanxiangmei@nbu.edu.cn
About author:73.50.Pz; 61.72.Bb; 71.20.Nr; 84.60.-h
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11074135).

摘要/Abstract

摘要： An effective structural codoping approach is proposed to modify the photoelectrochemical (PEC) properties of anatase TiO₂ by being doped with nonmetal (N or/and C) and transition metal (Re) elements. The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory. We find that (C, Re) doped TiO₂, with a low formation energy and a large binding energy, reduces the band gap to a large extent, thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region. It should be pointed out that, to be successful, the proper proportion of the dopants C and Re should be controlled, so that reasonable PEC properties can be achieved.

关键词: codoping, photoactivity, density functional theory, formation energy

Abstract: An effective structural codoping approach is proposed to modify the photoelectrochemical (PEC) properties of anatase TiO₂ by being doped with nonmetal (N or/and C) and transition metal (Re) elements. The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory. We find that (C, Re) doped TiO₂, with a low formation energy and a large binding energy, reduces the band gap to a large extent, thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region. It should be pointed out that, to be successful, the proper proportion of the dopants C and Re should be controlled, so that reasonable PEC properties can be achieved.

Key words: codoping, photoactivity, density functional theory, formation energy

中图分类号: (Photoconduction and photovoltaic effects)

73.50.Pz

61.72.Bb (Theories and models of crystal defects) 71.20.Nr (Semiconductor compounds) 84.60.-h (Direct energy conversion and storage)

李伟, 韦世豪, 段香梅. A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants[J]. 中国物理B, 2014, 23(2): 27305-027305.

Li Wei (李伟), Wei Shi-Hao (韦世豪), Duan Xiang-Mei (段香梅). A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants[J]. Chin. Phys. B, 2014, 23(2): 27305-027305.

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A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants

A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants

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