کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8203597 | 1530524 | 2018 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations were performed to investigate the structural, electronic, magnetic and optical properties of nitrogen (N) and magnesium (Mg) atom co-doped graphene systems. We observed that, N and Mg atom co-doping in graphene, introduces half-metallic properties in the electronic structure of graphene, introduces ferromagnetism behavior along with new trends in optical properties of graphene. Doping site and concentration of N and Mg atoms in graphene was changed and resulting effects of these changes on aforementioned properties were investigated. Through density of states plots we observed that, Mg atom sp orbitals mainly induced magnetic moments in graphene. It was revealed that, N/Mg atoms substitution in graphene introduces a red shift in absorption spectrum towards visible range and a finite absorption coefficient quantity value in 0 to 3 eV and 7 to 11 eV energy intervals is also produced, that is unavailable for absorption spectrum of intrinsic graphene. Moreover, N/Mg atoms co-doping produces increment in the reflectivity parameter of graphene in low lying energy region, while producing diminishing behavior in the higher energy range. These results offer a possibility to tune electronic, magnetic and optical characteristics of graphene sufficiently for utilization in graphene based spintronic and optoelectronic devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 382, Issue 16, 26 April 2018, Pages 1108-1119
Journal: Physics Letters A - Volume 382, Issue 16, 26 April 2018, Pages 1108-1119
نویسندگان
Muhammad Rafique, Nayyar H. Mirjat, Aamir M. Soomro, Suhail Khokhar, Yong Shuai,