کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5448499 | 1511777 | 2017 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The electronic structure and optical properties of donor-acceptor codoped TiO2 nanosheets from hybrid functional calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The electronic structure and optical properties of donor-acceptor codoped TiO2 nanosheets from hybrid functional calculations The electronic structure and optical properties of donor-acceptor codoped TiO2 nanosheets from hybrid functional calculations](/preview/png/5448499.png)
چکیده انگلیسی
Here we explore the effect of charge-compensated donor-acceptor pairs (2Nb + C), (2Ta + C), (Mo + 2N) and (W + 2N) codoping on the electronic and optical properties of TiO2 nanosheets. The results demonstrate that the (2Nb + C) and (2Ta + C) codoping create the delocalized midgap states in TiO2 nanosheets. The appearance of impurity states extends the absorption edge of nanosheets to the visible light region. The interaction of the host and the foreign chiefly occurs at the band edges of the N-related systems, which reduces the band-gap by 0.5 eV. Although this large band-gap still renders the visible light inefficient, the enhanced UV light absorption has been observed. Besides, the position of absorption edge is independent on the doping concentration, but the higher codoping concentration yields stronger light absorption. Moreover, the band edge alignment verifies that the C-related systems are desirable visible and UV-light-driven photocatalysts for overall water splitting.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 186, 15 January 2017, Pages 333-340
Journal: Materials Chemistry and Physics - Volume 186, 15 January 2017, Pages 333-340
نویسندگان
Yanyu Liu, Wei Zhou, Ping Wu,