Computationally predicting spin semiconductors and half metals from doped phosphorene monolayers

doi:10.1007/s11467-019-0904-5

Front. Phys.

2019, Vol. 14

Issue (4) : 43604 https://doi.org/10.1007/s11467-019-0904-5

RESEARCH ARTICLE

Computationally predicting spin semiconductors and half metals from doped phosphorene monolayers

Jing-Hua Feng (冯景华)^1,², Geng Li (李庚)²(

), Xiang-Fei Meng (孟祥飞)², Xiao-Dong Jian (菅晓东)², Zhen-Hong Dai (戴振宏)³, Yin-Chang Zhao (赵银昌)³, Zhen Zhou (周震)⁴(

)

¹. College of Computer, National University of Defense Technology, Changsha 410073, China
². National Supercomputer Center in Tianjin, Tianjin 300457, China
³. Department of Physics, Yantai University, Yantai 264005, China
⁴. School of Materials Science and Engineering, Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Nankai University, Tianjin 300350, China

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Abstract

First-principles computations are performed to investigate phosphorene monolayers doped with 30 metal and nonmetal atoms. The binding energies indicate the stability of all doped configurations. Interestingly, the magnetic atom Co doping induces the absence of the magnetism while the magnetism is realized in phosphorene with substitutional doping of nonmagnetic atoms (O, S, Se, Si, Br, and Cl). The magnetic moment of transition metal (TM)-doped systems is suppressed in the range of 1.0-3.97 μ_B. The electronic properties of the doped systems are modulated differently; O, S, Se, Ni, and Ti doped systems become spin semiconductors, while V doping makes the system a half metal. These results demonstrate potential applications of functionalized phosphorene with external atoms, in particular to spintronics and dilute magnetic semiconductors.

Keywords phosphorene spin semiconductors half metals density functional theory

Corresponding Author(s): Geng Li (李庚),Zhen Zhou (周震)

Issue Date: 24 May 2019

Cite this article:

Jing-Hua Feng (冯景华),Geng Li (李庚),Xiang-Fei Meng (孟祥飞), et al. Computationally predicting spin semiconductors and half metals from doped phosphorene monolayers[J]. Front. Phys. , 2019, 14(4): 43604.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-019-0904-5
https://academic.hep.com.cn/fop/EN/Y2019/V14/I4/43604

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