کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7938946 | 1513185 | 2018 | 23 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of structural defects on electronic and magnetic properties of ZrS2 monolayer
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
We aimed at ten configurations of vacancy defects and used the first-principles methods based on density functional theory to research electronic and magnetic properties of ZrS2 monolayer. Results show that the system of two-zirconium vacancy (V2zr) and one Zr atom + one S atom vacancy (V1Zr+1S) can induce to total spin magnetic moment of 0.245μB and 0.196μB, respectively. In addition, three and six S atoms vacancy can induce corresponding system to manifest spin magnetic moment of 0.728μB and 3.311μB, respectively. In S atom vacancy defects, vacancy defects can transform the system from semiconductor to metal, several of the Zr atoms and adjacent S atoms display antiferromagnetism coupling in three apart S atom vacancy defects. Vacancy defects can make the intrisic monolayer ZrS2 transform semiconductor into metal. These results are important for the achievement of spin devices based on ZrS2 semiconductor.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 116, April 2018, Pages 164-170
Journal: Superlattices and Microstructures - Volume 116, April 2018, Pages 164-170
نویسندگان
Haiyang Wang, Xu Zhao, Yonghui Gao, Tianxing Wang, Shuyi Wei,