کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7939575 | 1513189 | 2017 | 19 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Point defects and composition in hexagonal group-III nitride monolayers: A first-principles calculation
ترجمه فارسی عنوان
نقص و نقاط نقطه در یک لایه نیتروییدی گروه سوم ششگانه: یک محاسبه اول اصل
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی
In this paper, we systematically investigate the structural, electronic and magnetic properties of hexagonal group-III nitride monolayers with point defects and alloying on the basis of first-principles calculations. Six typical point defects including three vacancies and three antisites are modeled in pure AlN, GaN and InN monolayers. The defect-induced modifications of band gaps and magnetic properties are demonstrated. The vacancy of nitrogen, with lowest formation energy, metalizes the semiconducting nitride monolayers. The defects losing single group-III atom introduce net magnetic moment to the systems, while others maintain non-magnetic. For ordered alloy monolayers, the AlGaN and InGaN systems are taken into consideration. The compositional variation is achieved by atomic substitution in supercells with different sizes. We find that the lattice constant and cohesive energy follow good linear relation with concentration while a slight bowing effect is observed for the band gap. These results provide a development in defective and alloy nitride monolayers and extend the potential applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 112, December 2017, Pages 136-142
Journal: Superlattices and Microstructures - Volume 112, December 2017, Pages 136-142
نویسندگان
Han Gao, Han Ye, Zhongyuan Yu, Yunzhen Zhang, Yumin Liu, Yinfeng Li,