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

doi:10.1088/1674-1056/abc0e1

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: zhiyongwang@glut.edu.cn

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

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