کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7938711 | 1513183 | 2018 | 17 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation
ترجمه فارسی عنوان
دوپینگ لیتیم و اثرات خالی بر خواص ساختاری، الکترونیک و مغناطیسی ورق نیترید بور شش گوش: اولین محاسبه اصول
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
نیترید بور بور شش ضلعی، دوپینگ لیتیم، جای خالی، اصول اولیه،
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی
The first-principles calculations based on spin-polarized density functional theory is carried out to investigate the structural, electronic and magnetic properties of a hexagonal boron nitride sheet (h-BNS) doped by one or two lithium atom(s). Moreover, a vacancy in the neighborhood of one Li-substituted atom is introduced into the system. All optimized structures indicate significant local deformations with Li atom(s) protruded to the exterior of the sheet. The defects considered at N site are energetically more favorable than their counterpart structures at B site. The spin-polarized impurity states appear within the bandgap region of the pristine h-BNS, which lead to a spontaneous magnetization with the largest magnetic moments of about 2 μB in where a single or two B atom(s) are replaced by Li atom(s). Furthermore, the Li substitution for a single B atom increases the density of holes compared to that of electrons forming a p-type semiconductor. More interestingly, the structure in which two Li are substituted two neighboring B atoms appears to show desired half-metallic behavior that may be applicable in spintronic. The results provide a way to enhance the conductivity and magnetism of the pristine h-BNS for potential applications in BN-based nanoscale devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 118, June 2018, Pages 185-195
Journal: Superlattices and Microstructures - Volume 118, June 2018, Pages 185-195
نویسندگان
Dorsa S. Fartab, Amirhossein Ahmadkhan Kordbacheh,