Transition metal doped arsenene: A first-principles study

被引：105

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.

引用

页码：594 / 600

页数：7

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