English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/44208
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

Ab initio approach to structural, electronic and optical properties of B-, C- and N-doped anatase

AuthorsZhukov, Vladlen P.; Zainullina, V. M.; Chulkov, Eugene V.
KeywordsPhotocatalyses
Anatase
Doping
Crystal lattice relaxation
Electronic band structure
Dielectric function
Optical absorption
Issue Date2010
PublisherWorld Scientific Publishing
CitationInternational Journal of Modern Physics B 24(31): 6049-6067 (2010)
AbstractThe effect of doping with boron, carbon and nitrogen on crystal lattice parameters, electronic band structure and optical absorption of anatase has been studied by means of an ab initio density functional theory approach. The investigations included optimization of crystal structure based on the pseudo-potential plane-wave approach. The spin-polarized calculations of the band structure with the account of on-site Coulomb correlations (LSDA+U) employing the tight-binding linear muffin-tin orbitals method (TB-LMTO) have also been performed. The evaluations of optical absorption were based on the calculations of dielectric function with local field effects taken into account. We find that the crystal lattice relaxation around the doping atoms produces noticeable changes in the band structure, magnetic state and optical properties of the doped compounds. The most considerable effects are the collapse of magnetic moment on carbon atom and an essential reduction of the optical absorption in the region of the impurity band — impurity band transitions. Comparing optical absorption for different kinds of doping and taking into account the intensity distribution of the solar light we come to the conclusion than the doping with boron is the most promising kind of doping for photocatalytic applications of the doped anatase.
Description18 páginas.
Publisher version (URL)http://dx.doi.org/10.1142/S0217979210057572
URIhttp://hdl.handle.net/10261/44208
DOI10.1142/S0217979210057572
ISSN0217-9792
E-ISSN1793-6578
Appears in Collections:(CFM) Artículos
Files in This Item:
There are no files associated with this item.
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.