کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10155706 | 1666359 | 2018 | 35 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electronic and magnetic properties of the H- passivated armchair MoSe2 nanoribbons with the periodic vacancy
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Under the generalized gradient approximation (GGA), we have performed the spin-polarized first-principles calculations to systematically investigate structural, electronic and magnetic properties of the hydrogen passivated armchair MoSe2 nanoribbon (H-11-AMoSe2NR) with the periodic vacancy near the center of the nanoribbon. The results show that the formation of the single Se-vacancy is easier than those of others. For the cases of Se-vacancy, Se2-and MoSe-divacancy, an indirect-direct gap transition takes place along with the tunable band gap but do not induce any magnetic moment. However, for the case of MoSe2-triple vacancy, the system still remains non-magnetic indirect gap semiconductor with a smaller band gap of 0.108â¯eV. The calculated band gaps are 0.412, 0.447, and 0.091â¯eV for the Se-vacancy, Se2-, and MoSe-divacancy, respectively, which show great feasibility in the optoelectronics. In addition, Mo-vacancy induces a remarkable spin polarization and magnetic moments concentrated on the atoms around the Mo-vacancy, which suggests such vacancy-defective H-AMoSe2NR can be used in spintronics and nanomagnets.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 122, October 2018, Pages 203-215
Journal: Superlattices and Microstructures - Volume 122, October 2018, Pages 203-215
نویسندگان
Xu Zhao, Hui Zhang, Haiyang Wang, Yonghui Gao, Mengmeng Niu, Qingqing Yang, Qingqing Fang, Tianxing Wang, Shuyi Wei,