Open AccessFirst-principles investigation of iodine doped rutile TiO2(110) surface
Author(s) -
王涛,
陈建峰,
乐园
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.207302
Subject(s) - rutile , materials science , visible spectrum , doping , band gap , density functional theory , bridging (networking) , absorption (acoustics) , optoelectronics , absorption edge , absorption spectroscopy , photocatalysis , electronic structure , photochemistry , electronic band structure , optics , chemical engineering , condensed matter physics , computer science , chemistry , physics , computational chemistry , computer network , biochemistry , engineering , composite material , catalysis
The formation energy and electronic structure of iodine (I)-doped rutile TiO2(110) surface are investigated using the first-principles method based on the density functional theory. The results indicate that I prefers to replace the five-coordinated Ti in the oxidation environment and the bridging O could be replaced by I preferentially in the reducing environment. Whether I replaces O or Ti can reduce the band gap and cause the red shift of the absorption band edge or produce the absorption in the visible light. The band gap narrows most obviously when I replaces the bridging O. The absorption spectrum shows that I doping could not only improve its visible light response but also enhance its absorption peak of UV-light, leading to the improvement in photocatalytic performance under visible and UV light.