کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1298915 1498395 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
چکیده انگلیسی

The electronic structure of rutile TiO2 − x is studied using first-principles density functional theory (DFT) calculations. Nonstoichiometry in rutile TiO2 due to defects in the form of oxygen vacancies leads to a considerable change in the electronic structure. In this paper, we calculate the band structure, density of states, and orbital energy distribution in a reduced (oxygen deficient) TiO2 − x for different concentrations of oxygen vacancies (x). Energy levels are found to appear inside the forbidden energy region either as an isolated form of bands at different energy levels or merged with the conduction band depending on the value of x and the size of the super cells.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 178, Issues 5–6, March 2007, Pages 319–325
نویسندگان
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