Premium
Ab initio calculations for the electronic and optical properties of Y‐doped anatase TiO 2
Author(s) -
Khan Matiullah,
Cao Wenbin,
Ullah Mishkat
Publication year - 2013
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201248174
Subject(s) - anatase , doping , materials science , yttrium , band gap , absorption edge , density functional theory , absorption (acoustics) , visible spectrum , absorption spectroscopy , electronic structure , ab initio , fermi level , analytical chemistry (journal) , condensed matter physics , optoelectronics , electron , optics , photocatalysis , computational chemistry , chemistry , physics , oxide , biochemistry , organic chemistry , quantum mechanics , metallurgy , composite material , catalysis , chromatography
Abstract The yttrium (Y)‐doping effects on the electronic and optical properties of anatase TiO 2 have been studied based on density functional theory calculations. Y substitution at Ti sites induces effective reduction in the band gap of anatase TiO 2 and the Fermi level is shifted up in the band gap, this will be helpful in enhancing visible light absorption and electron‐hole pair separation, respectively. Optical properties show that Y doping shifts absorption edge of the TiO 2 towards visible region and Y doping concentration of 4.16% have best visible light absorption among all models attributed to the optimal doping concentration. Our results may provide reasonable explanation for the experimental result.Optical absorption spectra of pure TiO 2 and Y‐doped TiO 2 with different Yttrium (Y) doping concentration.