Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom: A DFT calculation

Minglei Sun; Yitong Hao; Qingqiang Ren; Yiming Zhao; Yanhui Du; Wencheng Tang

doi:10.1016/j.ssc.2016.04.019

Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom: A DFT calculation

Minglei Sun, Yitong Hao, Qingqiang Ren, Yiming Zhao, Yanhui Du, Wencheng Tang

Research output: Contribution to journal › Article › peer-review

74 Scopus citations

Abstract

Using density functional theory computations, we systematically investigated the structural, electronic and magnetic properties of Al, Si, As and Sb doped blue phosphorene. The electronic properties of blue phosphorene can be effectively turned by substitutional doping. Especially, Al and Sb lead to an indirect-to-direct-gap transition. The interaction between the impurity and P atoms should be responsible for the transition. In addition, blue phosphorene can exhibit dilute magnetic semiconductor property with doping of Si impurity. The magnetic moment in Si-substituted blue phosphorene predominantly originates from the hybridization of Si-s p_z and P-p_z orbitals. These results provide many useful applications of blue phosphorene in electronics, optoelectronics and spintronics.

Original language	English
Pages (from-to)	36-40
Number of pages	5
Journal	Solid State Communications
Volume	242
DOIs	https://doi.org/10.1016/j.ssc.2016.04.019
State	Published - Sep 1 2016
Externally published	Yes

Funding

The authors would like to thank for the continuous funding support of the National Science and Technology Major Project of the Ministry of Science and Technology of China ( 2012ZX04002-012 ). Fig. 1 was generated using the VESTA program [53] .

Funders	Funder number
Ministry of Science and Technology of the People's Republic of China	2012ZX04002-012

Keywords

B. Blue phosphorene
D. Dilute magnetic semiconductors
D. Doping
M. Electronic properties

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10.1016/j.ssc.2016.04.019

Cite this

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abstract = "Using density functional theory computations, we systematically investigated the structural, electronic and magnetic properties of Al, Si, As and Sb doped blue phosphorene. The electronic properties of blue phosphorene can be effectively turned by substitutional doping. Especially, Al and Sb lead to an indirect-to-direct-gap transition. The interaction between the impurity and P atoms should be responsible for the transition. In addition, blue phosphorene can exhibit dilute magnetic semiconductor property with doping of Si impurity. The magnetic moment in Si-substituted blue phosphorene predominantly originates from the hybridization of Si-s pz and P-pz orbitals. These results provide many useful applications of blue phosphorene in electronics, optoelectronics and spintronics.",

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author = "Minglei Sun and Yitong Hao and Qingqiang Ren and Yiming Zhao and Yanhui Du and Wencheng Tang",

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T1 - Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom

T2 - A DFT calculation

AU - Sun, Minglei

AU - Hao, Yitong

AU - Ren, Qingqiang

AU - Zhao, Yiming

AU - Du, Yanhui

AU - Tang, Wencheng

PY - 2016/9/1

Y1 - 2016/9/1

N2 - Using density functional theory computations, we systematically investigated the structural, electronic and magnetic properties of Al, Si, As and Sb doped blue phosphorene. The electronic properties of blue phosphorene can be effectively turned by substitutional doping. Especially, Al and Sb lead to an indirect-to-direct-gap transition. The interaction between the impurity and P atoms should be responsible for the transition. In addition, blue phosphorene can exhibit dilute magnetic semiconductor property with doping of Si impurity. The magnetic moment in Si-substituted blue phosphorene predominantly originates from the hybridization of Si-s pz and P-pz orbitals. These results provide many useful applications of blue phosphorene in electronics, optoelectronics and spintronics.

AB - Using density functional theory computations, we systematically investigated the structural, electronic and magnetic properties of Al, Si, As and Sb doped blue phosphorene. The electronic properties of blue phosphorene can be effectively turned by substitutional doping. Especially, Al and Sb lead to an indirect-to-direct-gap transition. The interaction between the impurity and P atoms should be responsible for the transition. In addition, blue phosphorene can exhibit dilute magnetic semiconductor property with doping of Si impurity. The magnetic moment in Si-substituted blue phosphorene predominantly originates from the hybridization of Si-s pz and P-pz orbitals. These results provide many useful applications of blue phosphorene in electronics, optoelectronics and spintronics.

KW - B. Blue phosphorene

KW - D. Dilute magnetic semiconductors

KW - D. Doping

KW - M. Electronic properties

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JO - Solid State Communications

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Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom: A DFT calculation

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Keywords

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