کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7988059 | 1515534 | 2018 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural and electronic properties of effective p-type doping WS2 monolayers: A computational study
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Using first-principles calculations within density functional theory, we systematically investigated the structural and electronic properties of Metal (Me = Al, Ga, In, Tl, V, Nb, Ta)-doped WS2 monolayers. The impurity states induced by Me substitutional doping are closed to the valence band, showing the p-type characteristic of Me-doped WS2 monolayers. Among Me dopants, Nb-doped WS2 monolayer has the lowest formation energy and slightly local distortion. Subsequently, the covalent character of WS bond in Nb-doped WS2 monolayer increases compared with pure WS2 monolayer. It is noteworthy that the feature of direct band gap is still presented in (V-Ta)-doped WS2 monolayers, which is very conducive to microelectronic and optoelectronic applications. Therefore, Nb is the appropriate p-type dopant for the WS2 monolayers based on the present work. These findings may prove to be instrumental in the future design of new p-type conducive WS2 monolayers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 269, January 2018, Pages 58-63
Journal: Solid State Communications - Volume 269, January 2018, Pages 58-63
نویسندگان
Ning Li, Zhengtang Liu, Shengliang Hu, Huiqi Wang,