Electronic and optical properties of Mn–S co-doped anatase TiO2 from first-principles calculations

Wu, G.; Zheng, S. K.; Yan, X.

doi:10.1515/msp-2016-0003

Artykuł - szczegóły

Tytuł artykułu

Electronic and optical properties of Mn–S co-doped anatase TiO2 from first-principles calculations

Autorzy

Wu G. , Zheng S. K. , Yan X.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2016-0003

Warianty tytułu

Języki publikacji

Abstrakty

The electronic and optical properties of Mn–S co-doped anatase TiO₂ were calculated using the plane-wave-based ultrasoft pseudopotential density functional method within its generalized gradient approximation (GGA). The calculated results show that the band gap of Mn–S co-doped TiO₂ is larger than that of the pure TiO₂, and two impurity bands appear in the forbidden band, one of which above the valence band plays a vital role for the improvement of the visible light catalytic activity. The Mn–S co-doped anatase TiO₂ could be a potential candidate for a photo catalyst because of its enhanced absorption ability of visible light.

Słowa kluczowe

Mn–S co-doped TiO2 electronic structure optical properties

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2016

Tom

Vol. 34, No. 1

Strony

38--44

Opis fizyczny

Bibliogr. 36 poz., rys., tab.

Twórcy

autor

Wu G.

Research Center for Computational Materials & Device Simulations, Hebei University, Baoding 071002, P.R. China
College of Electronic & Information Engineering, Hebei University, Baoding 071002, P.R. China

autor

Zheng S. K.

zhshk@126.com

Research Center for Computational Materials & Device Simulations, Hebei University, Baoding 071002, P.R. China
College of Electronic & Information Engineering, Hebei University, Baoding 071002, P.R. China
Department of Analytical Chemistry, Campus Universitario de Rabanales, Universidad de Córdoba, Córdoba 14071, Spain

autor

Yan X.

College of Electronic & Information Engineering, Hebei University, Baoding 071002, P.R. China

Bibliografia

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-0317d90b-bd2b-42bc-bcc0-98fc14565b4f