Ab initio calculations for the electronic and optical properties of Y‐doped anatase TiO2. Issue 2 (9th November 2012)

• Record Type: Journal Article
• Authors: Khan, Matiullah; Cao, Wenbin; Ullah, Mishkat
• Is Part Of: Physica status solidi. Volume 250:Issue 2(2013:Feb.)
• Page Start: 364
• Page End: 369
• Publication Date: 2012-11-09
• Subjects: Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201248174
• Languages: English
• ISSNs: 0370-1972

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The yttrium (Y)‐doping effects on the electronic and optical properties of anatase TiO₂ have been studied based on density functional theory calculations. Y substitution at Ti sites induces effective reduction in the band gap of anatase TiO₂ 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 TiO₂ 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. <boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg1rw4krpv" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> <p>Optical absorption spectra of pure TiO₂ and Y‐doped TiO₂ with different Yttrium (Y) doping concentration.</p> </abstract>