کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1798221 1524813 2016 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic and magnetic properties of nonmetal atoms doped blue phosphorene: First-principles study
ترجمه فارسی عنوان
خواص الکترونیک و مغناطیسی اتمهای غیرمولتی آلیاژی فسفورن: مطالعه اولیه اولی
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
چکیده انگلیسی


• F, Cl, B, N, C, Si and O doped blue phosphorene are stable.
• Substitutional doping of C, Si and O can produce the magnetism in blue phosphorene.
• Magnetic coupling between two C, Si and O is long-range anti-ferromagnetic.

Using first-principles calculations, we study the geometrical structure, electronic structure and magnetic properties of substitutionally doped blue phosphorene with a series of nonmetallic atoms, including F, Cl, B, N, C, Si and O. The calculated formation energies and molecular dynamics simulations indicate that F, Cl, B, N, C, Si and O doped blue phosphorene are stable. Moreover, the substitutional doping of F, Cl, B and N cannot induce the magnetism in blue phosphorene due to the saturation or pairing of the valence electron of dopant and its neighboring P atoms. In contrast, ground states of C, Si and O doped blue phosphorene are spin-polarized and the magnetic moments induced by a doping atom are all 1.0 μB, which is attributed to the appearance of an unpaired valence electron of C and Si and the formation of a nonbonding 3p electron of a neighboring P atom around O. Furthermore, the magnetic coupling between the moments induced by two C, Si and O are found to be long-range anti-ferromagnetic and the origin of the coupling can be attributed to the p–p hybridization interaction involving polarized electrons.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 408, 15 June 2016, Pages 121–126
نویسندگان
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