A first-principles study of light non-metallic atom substituted blue phosphorene

Minglei Sun; Wencheng Tang; Qingqiang Ren; Sa Ke Wang; Jin Yu; Yanhui Du

doi:10.1016/j.apsusc.2015.08.009

A first-principles study of light non-metallic atom substituted blue phosphorene

Minglei Sun, Wencheng Tang, Qingqiang Ren, Sa Ke Wang, Jin Yu, Yanhui Du

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

101 Scopus citations

Abstract

First-principles calculations are implemented to study the geometric, electronic and magnetic properties of light non-metallic atom (B, C, N, O and F) substituted blue phosphorene. All the substituted systems are highly stable. The B-substituted system is a direct bandgap semiconductor with a bandgap size about 1.5 eV. The C, O-substituted systems are promising systems to explore two-dimensional diluted magnetic semiconductors. Magnetism is observed for C and O substitution, while for the other impurities no magnetic moment is detected. Our works paves a new route at nanoscale for novel functionalities of optical and spintronics devices.

Original language	English
Pages (from-to)	110-114
Number of pages	5
Journal	Applied Surface Science
Volume	356
DOIs	https://doi.org/10.1016/j.apsusc.2015.08.009
State	Published - Nov 30 2015
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 ( 2013ZX04008011 ). Figs. 1 and 5 were generated using the VESTA program [54] .

Funders	Funder number
Ministry of Science and Technology of China	2013ZX04008011

Keywords

Blue phosphorene
Doping
First-principles
Light non-metallic atom
Spintronics

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10.1016/j.apsusc.2015.08.009

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title = "A first-principles study of light non-metallic atom substituted blue phosphorene",

abstract = "First-principles calculations are implemented to study the geometric, electronic and magnetic properties of light non-metallic atom (B, C, N, O and F) substituted blue phosphorene. All the substituted systems are highly stable. The B-substituted system is a direct bandgap semiconductor with a bandgap size about 1.5 eV. The C, O-substituted systems are promising systems to explore two-dimensional diluted magnetic semiconductors. Magnetism is observed for C and O substitution, while for the other impurities no magnetic moment is detected. Our works paves a new route at nanoscale for novel functionalities of optical and spintronics devices.",

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AU - Sun, Minglei

AU - Tang, Wencheng

AU - Ren, Qingqiang

AU - Wang, Sa Ke

AU - Yu, Jin

AU - Du, Yanhui

PY - 2015/11/30

Y1 - 2015/11/30

N2 - First-principles calculations are implemented to study the geometric, electronic and magnetic properties of light non-metallic atom (B, C, N, O and F) substituted blue phosphorene. All the substituted systems are highly stable. The B-substituted system is a direct bandgap semiconductor with a bandgap size about 1.5 eV. The C, O-substituted systems are promising systems to explore two-dimensional diluted magnetic semiconductors. Magnetism is observed for C and O substitution, while for the other impurities no magnetic moment is detected. Our works paves a new route at nanoscale for novel functionalities of optical and spintronics devices.

AB - First-principles calculations are implemented to study the geometric, electronic and magnetic properties of light non-metallic atom (B, C, N, O and F) substituted blue phosphorene. All the substituted systems are highly stable. The B-substituted system is a direct bandgap semiconductor with a bandgap size about 1.5 eV. The C, O-substituted systems are promising systems to explore two-dimensional diluted magnetic semiconductors. Magnetism is observed for C and O substitution, while for the other impurities no magnetic moment is detected. Our works paves a new route at nanoscale for novel functionalities of optical and spintronics devices.

KW - Blue phosphorene

KW - Doping

KW - First-principles

KW - Light non-metallic atom

KW - Spintronics

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JO - Applied Surface Science

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ER -

A first-principles study of light non-metallic atom substituted blue phosphorene

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