斯通-威尔士缺陷和过渡金属掺杂剂对砷烯的影响：一项密度泛函理论研究。

Effect of Stone-Wales defects and transition-metal dopants on arsenene: a DFT study.

作者信息

Li Jialin, Zhou Qingxiao, Ju Weiwei, Zhang Qian, Liu Yanling

机构信息

College of Physics and Engineering, Henan University of Science and Technology Luoyang 471023 People's Republic of China

Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, Henan University of Science and Technology Luoyang 471023 People's Republic of China.

出版信息

RSC Adv. 2019 Jun 17;9(33):19048-19056. doi: 10.1039/c9ra03721g. eCollection 2019 Jun 14.

DOI:10.1039/c9ra03721g

PMID:35516850

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9064895/

Abstract

The structural, electronic, and magnetic properties of 3d transition metal (TM) atom (Sc, V, Cr, Mn, Co, and Cu) doped Stone-Wales (SW) defect arsenene were systematically investigated by density functional theory (DFT). The results indicated that the properties of arsenene were effectively changed by the SW-defect and TM-doping. Furthermore, chemical bonds formed between the TM-dopants and the adjacent As atoms of the SW-defect. The dopants Sc, Mn, and Cu induced an indirect-to-direct bandgap transition, and the doping of V, Cr, and Mn in SW-defect arsenene exhibited magnetic states. The magnetic moments of the systems depended on the number of spin-localized valence electrons. The functionalized electronic and magnetic properties of arsenene highlight the applications for electronics, optoelectronics, and spintronics.

摘要

采用密度泛函理论（DFT）系统研究了3d过渡金属（TM）原子（Sc、V、Cr、Mn、Co和Cu）掺杂斯通-威尔士（SW）缺陷砷烯的结构、电子和磁性性质。结果表明，SW缺陷和TM掺杂有效地改变了砷烯的性质。此外，TM掺杂剂与SW缺陷相邻的As原子之间形成了化学键。掺杂剂Sc、Mn和Cu引起了间接带隙到直接带隙的转变，并且在SW缺陷砷烯中掺杂V、Cr和Mn呈现出磁态。系统的磁矩取决于自旋局域价电子的数量。砷烯功能化的电子和磁性性质突出了其在电子学、光电子学和自旋电子学中的应用。