کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1458558 989579 2016 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principle study of electronic structures and optical properties of chromium and carbon co-doped anatase TiO2
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
First-principle study of electronic structures and optical properties of chromium and carbon co-doped anatase TiO2
چکیده انگلیسی

The band structure, density of states, electron density difference, and optical properties of Cr and C co-doped anatase TiO2 are studied using first principles calculations under the framework of the density functional theory. We mainly discuss three possible Cr–C adjacent co-doped configurations, where one Cr atom and one C atom substitute for one Ti atom and O atom respectively. The band structures show that the sub-bands induced mainly by C-2p state and Cr-3d state narrow the effective band gap down to ~0.86 eV and ~1.19 eV for different doped configurations. Doped Cr and C ion have different degree polarization, which will promote the electrons and holes separating. The calculated optical absorption spectrum exhibits shifts of the absorption edges of the three Cr–C co-doped TiO2 samples towards the visible light region.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Ceramics International - Volume 42, Issue 12, September 2016, Pages 13900–13908
نویسندگان
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