MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Electronic States of Sulfur Doped TiO2 by First Principles Calculations
Tomoyuki YamamotoFumie YamashitaIsao TanakaEiichiro MatsubaraAtsushi Muramatsu
Author information
JOURNALS FREE ACCESS

2004 Volume 45 Issue 7 Pages 1987-1990

Details
Abstract

First principles calculations of rutile-type TiO2:S have been performed to investigate the effect of sulfur solutes on the electronic structure. Plane-wave pseudopotentials method has been employed and atomic relaxations were fully taken into account. All possible geometric configurations for sulfur solutes within a 12-atoms supercell have been examined changing sulfur concentration of x = 0, 0.25, 0.5, 0.75 and 1. Theoretical direct band gap is found to decrease as sulfur concentration is increased. The dependence on the sulfur concentration is weaker than that was predicted in literature. Both the optimization of solute configuration and atomic relaxation are found to be essential for quantitative evaluation of the electronic structures in the alloy.

Information related to the author
© 2004 The Japan Institute of Metals and Materials
Previous article Next article
feedback
Top