Transition metal doped arsenene: A first-principles study

被引：103
|
作者：
Sun, Minglei [1 ]
Wang, Sake [2 ]
Du, Yanhui [1 ]
Yu, Jin [3 ]
Tang, Wencheng [1 ]
机构：
[1] Southeast Univ, Sch Mech Engn, Nanjing 211189, Jiangsu, Peoples R China
[2] Southeast Univ, Dept Phys, Nanjing 210096, Jiangsu, Peoples R China
[3] Southeast Univ, Sch Mat Sci & Engn, Nanjing 211189, Jiangsu, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2016年 / 389卷
关键词：
SINGLE-LAYER MOS2; TOTAL-ENERGY CALCULATIONS; ATOMIC-STRUCTURE; GRAPHENE; PHOSPHORENE; MAGNETISM; DYNAMICS; NANOSHEETS;
D O I：
10.1016/j.apsusc.2016.07.091
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of 3d transition metal (TM) atoms substitutional doping of an arsenene monolayer. Based on the binding energy, the TM-substituted arsenene systems were found to be robust. Magnetic states were obtained for Ti, V, Cr, Mn and Fe doping. More importantly, a half-metallic state resulted from Ti and Mn doping, while the spin-polarized semiconducting state occurred with V, Cr and Fe doping. Our studies demonstrated the potential applications of TM-substituted arsenene for spintronics and magnetic storage devices. (C) 2016 Elsevier B.V. All rights reserved.
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页码：594 / 600
页数：7
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