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Chin. Phys. B, 2021, Vol. 30(2): 027305    DOI: 10.1088/1674-1056/abc0e1

A first-principles study on zigzag phosphorene nanoribbons terminated by transition metal atoms

Shuai Yang(杨帅)1, Zhiyong Wang(王志勇)1,†, Xueqiong Dai(戴学琼)2, Jianrong Xiao(肖剑荣)1, and Mengqiu Long(龙孟秋)3
1 College of Science, Guilin University of Technology, Guilin 541008, China; 2 Modern Education Technology Center, Guilin University of Technology, Guilin 541008, China; 3 Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, Central South University, Changsha 410083, China
Abstract  We have investigated the electronic and magnetic properties of zigzag phosphorene nanoribbons (ZPNRs) with transition metal (TM) passivated atoms, it can be found that the ZPNRs with TM passivated atoms exhibit different magnetisms except for the Ni-passivated system. Meanwhile, the results show that the magnetic moments of ZPNRs with TM passivated atoms are larger than that of ZPNRs with other passivated non-metals/groups. Interestingly, it can be found that Fe-passivated ZPNR exhibits magnetic semiconducting character, which provides the possbility for the application of phosphorene in information storage. For Mn-passivated ZPNRs, it exhibits the half-metallicity. These results may be useful for potential applications of phosphorene in electronic and high-performance spintronic devices.
Keywords:  phosphorene      first-principles calculations      half-metallicity      passivated  
Received:  14 July 2020      Revised:  30 September 2020      Accepted manuscript online:  14 October 2020
PACS:  73.22.-f (Electronic structure of nanoscale materials and related systems)  
  75.75.-c (Magnetic properties of nanostructures)  
  74.20.Pq (Electronic structure calculations)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11564008), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant No. 2017GXNSFAA198195), and the Shanghai Supercomputer Center.
Corresponding Authors:  Corresponding author. E-mail:   

Cite this article: 

Shuai Yang(杨帅), Zhiyong Wang(王志勇), Xueqiong Dai(戴学琼), Jianrong Xiao(肖剑荣), and Mengqiu Long(龙孟秋) A first-principles study on zigzag phosphorene nanoribbons terminated by transition metal atoms 2021 Chin. Phys. B 30 027305

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