کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1811523 1025597 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations on electronic structures of Fe-vacancy-codoped TiO2 anatase (1 0 1) surface
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First-principles calculations on electronic structures of Fe-vacancy-codoped TiO2 anatase (1 0 1) surface
چکیده انگلیسی

The electronic structures of Fe-doped TiO2 anatase (1 0 1) surfaces have been investigated by all spin-polarized density functional theory (DFT) plane-wave pseudopotential method. The general gradient approximation (GGA)+U (Hubbard coefficient) method has been adopted to describe the exchange-correlation effects. Through the density functional calculations for the formation energies of various configurations, the complex of a substitutional Fe plus an O vacancy was found to form easily in the most range of O chemical potential. The calculated density of the states of the system of Fe-doped surface with a surface oxygen vacancy shows a band gap narrowing from 2.8 to 1.9 eV comparing with the pure surface due to the synergistic effects of surface Fe impurities with O vacancies. The system processes high visible light sensitivity and photocatalytic ability by decreasing extrinsic absorption energy. By comparing the partial DOS of some O and Ti atoms lying in the outermost and bottom layers of Fe-doped surfaces, it was found that the influence of Fe impurities on the electronic structure of the system is localized.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 20, 15 October 2011, Pages 3841–3846
نویسندگان
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