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
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom