کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7921914 | 1511754 | 2018 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study](/preview/png/7921914.png)
چکیده انگلیسی
Effects of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2 have been investigated using the first-principles calculations. Results show that Mo-vacancy is prone to form in monolayer MoS2 under S-rich condition. S atoms around Mo-vacancy exhibit an outward relaxation, whereas Mo atoms around Mo-vacancy show an inward relaxation. At low Mo-vacancy concentration, some localized impurity states are induced in the band gap of monolayer MoS2, coupled with a band gap increment. As the Mo-vacancy concentration increases, the impurity states become delocalized and mix with the upper valence bands, resulting in the band gap decrease. The covalent character of Mo-S bonding is enhanced upon the introduction of Mo-vacancy, and the enhancement is weakened as the Mo-vacancy concentration increases. Optical properties calculations show that the static dielectric constant increases with the increasing Mo-vacancy concentration. The imaginary part of complex dielectric function exhibits a little blue shift for monolayer MoS2 with low Mo-vacancy concentration, whereas the imaginary part of complex dielectric function shows distinct red shift for monolayer MoS2 with high Mo-vacancy concentration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 209, 15 April 2018, Pages 146-151
Journal: Materials Chemistry and Physics - Volume 209, 15 April 2018, Pages 146-151
نویسندگان
Li-ping Feng, Han-qing Sun, Ao Li, Jie Su, Yan Zhang, Zheng-tang Liu,