کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5350152 | 1388113 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
ab initio study of 3d transition metal-doping effects in rutile-TiO2: Role of bandgap tunability in conductivity behaviour
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
3d transition metal (TM)-doping into 2Â ÃÂ 2Â ÃÂ 2 supercell of rutile-TiO2 has been studied by ab initio band structure calculations based on self-consistent plane-wave method within the first-principle formalism. As a result of doping, 3d states of dopants hybridize with the O 2p and Ti 3d states to provide impurity energy levels, which either modify the valence (conduction) band and/or appear separately in the bandgap of TiO2. We have found that the intermediate impurity energy level shifts towards the valence band (VB) as the atomic number of dopants increases from V to Zn. Band structure calculations reveal that undoped, Sc, Mn, Fe, Co, Ni, Cu, and Zn-doping show the p-type conductivity, whereas doping of V, and Cr in TiO2 lead to the n-type conductivity. On the other hand, for Sc, Cu, and Zn-doping, the Fermi level penetrates into the VB, causing some of the states to appear below the Fermi level which are completely filled with electrons and in turn show inverse Burstein-Moss (BM) effect. As a matter of fact, we have not found BM effect in any of the 3d TM doping case.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 418, Part A, 1 October 2017, Pages 302-307
Journal: Applied Surface Science - Volume 418, Part A, 1 October 2017, Pages 302-307
نویسندگان
Mahesh Saini, Mohit Kumar, Tapobrata Som,