Premium
First‐principles calculation of electronic structure of V‐doped anatase TiO 2
Author(s) -
Long Run,
English Niall J.
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201000329
Subject(s) - anatase , dopant , doping , electronic structure , materials science , oxygen , ion , interstitial defect , condensed matter physics , atomic electron transition , chemical physics , chemistry , optoelectronics , photocatalysis , spectral line , physics , biochemistry , organic chemistry , astronomy , catalysis
The energetic and electronic structures of V‐doped anatase TiO 2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence of an interstitial site. It was found that V should exist as a V 4+ ion in the replacement of Ti in the anatase lattice, the electron transitions of which to the conduction band from V 3d states are responsible for the experimentally observed visible light absorption. The influence of V dopant concentration on the electronic and magnetic properties is also discussed, such as the influence of the U value in systems containing oxygen vacancies and spin flip phenomena for interstitial V‐doping.