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Effective band gap reduction of titanium oxide semiconductors by codoping from first‐principles calculations
Author(s) -
Yu Xiaohui,
Hou Tingjun,
Li Youyong,
Sun Xuhui,
Lee ShuitTong
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24502
Subject(s) - band gap , doping , photocatalysis , semiconductor , materials science , absorption (acoustics) , absorption edge , optoelectronics , reduction (mathematics) , oxide , enhanced data rates for gsm evolution , wavelength , titanium , titanium oxide , condensed matter physics , chemistry , physics , catalysis , computer science , mathematics , geometry , organic chemistry , metallurgy , telecommunications , biochemistry , composite material
Doping is an efficient approach to narrow the band gap of TiO 2 and enhance its photocatalytic activity. Here, we perform generalized gradient approximation (GGA)+U calculations to narrow the band gap of TiO 2 by codoping of X (F, N) with transition metals (TM = Fe, Co) to extend the absorption edge to longer visible‐light wavelengths. Our results show that all the codoped systems can narrow the band gap significantly, in particular, (F+Fe)‐codoped system could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies than those of (F+Co) and (N+TM)‐codoped systems. Our results provide useful guidance for codoped TiO 2 efficient for photocatalytic activity. © 2013 Wiley Periodicals, Inc.