A first-principles study of transition metal doped arsenene
A first-principles study of transition metal doped arsenene
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过渡金属掺杂砷的第一性原理研究
DOI：
10.1016/j.spmi.2016.09.014
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发表时间：
2016-12-01
影响因子：
3.1
通讯作者：
He, Yao
中科院分区：
文献类型：
--
作者：
Liu, Mingyang;Chen, Qingyuan;He, Yao
砷烯是最近才提出的单层灰色砷。本文采用第一性原理方法研究了过渡金属掺杂的砷烯的磁性和电子结构。三个掺杂浓度被认为是在我们的调查。结果表明，并不是所有的3d过渡金属（TM）原子都能在砷烯中产生磁态。此外，除了Fe和Ni掺杂的系统外，掺杂浓度几乎不影响磁矩。我们认为，特别是，磁性主要是由掺杂TM原子控制，没有显着的贡献，即使是最近的砷原子诱导。此外，本论文还揭示和讨论了TM掺杂砷烯的半导体、金属和半金属等多电子结构，为掺杂砷烯纳米片的研究提供了新的思路。(C)2016爱思唯尔有限公司版权所有
Arsenene is the monolayer gray arsenic which was proposed only recently. Herein, we study the magnetic properties and electronic structures of transition-metal-doped arsenene by using first-principles calculations. Three doping concentrations are considered in our investigation. The results show that not all 3d transition metal (TM) atoms can induce the magnetic state in arsenene. Moreover, the doping concentration hardly affects the magnetic moment except for Fe- and Ni-doped systems. We believe, in particular, that the magnetism is dominantly controlled by the doping TM atoms, and no significant contributions are induced, even by their nearest arsenic atoms. In addition, the multi plicate electronic structures of TM-doped arsenene, such as semiconductor, metal and half metal, have also been revealed and discussed in this work, which may provide a new attention for the doped arsenene nanosheets. (C) 2016 Elsevier Ltd. All rights reserved.