کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1458925 | 989587 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Impurity-induced ferromagnetism and metallicity of WS2 monolayer
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Impurity-induced ferromagnetism and metallicity of WS2 monolayer Impurity-induced ferromagnetism and metallicity of WS2 monolayer](/preview/png/1458925.png)
چکیده انگلیسی
We perform a first-principles study of electronic structure and magnetic properties of V, Nb and Ta-doped WS2 monolayers. Formation energy calculations reveal that all the doped systems are thermodynamically more preferred under S-rich condition than W-rich condition, and that under either condition the incorporation of 5d Ta dopant into monolayer is the most favorable, followed by the incorporation of 4d Nb and 3d V. Electronic structure analysis reveals that all the doped systems show p-type doping and metallic character, i.e. metallicity in the V-doped case, while half-metallicity in the Nb and Ta-doped cases. Furthermore, ferromagnetism is induced by the impurities, which mainly comes from the coupling between unpaired d orbitals of the dopants and the nearest neighbors of W 5d and S 3p states. These findings indicate that doping metals in WS2 monolayers may act as a useful way to tailor the electronic structure of two-dimensional materials for many device applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Ceramics International - Volume 42, Issue 2, Part A, 1 February 2016, Pages 2364-2369
Journal: Ceramics International - Volume 42, Issue 2, Part A, 1 February 2016, Pages 2364-2369
نویسندگان
Hongping Li, Shuai Liu, Songlei Huang, Deqiang Yin, Changsheng Li, Zhongchang Wang,