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   

  1. 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)   

  1. 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: 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)