Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations

Xiaolin Cai; Zhili Zhu; Weiyang Yu; Chunyao Niu; Jianjun Wang; Baoji Wang; Xiaohua Li; Liwei Zhang; Ruiqi Zhao; Yu Jia

doi:10.3390/ma11101937

Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations

Materials (Basel). 2018 Oct 11;11(10):1937. doi: 10.3390/ma11101937.

Authors

Xiaolin Cai^{1

2

3}, Zhili Zhu⁴, Weiyang Yu⁵, Chunyao Niu⁶, Jianjun Wang⁷, Baoji Wang⁸, Xiaohua Li⁹, Liwei Zhang¹⁰, Ruiqi Zhao¹¹, Yu Jia^{12

13}

Affiliations

¹ School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China. caixiaolin@hpu.edu.cn.
² Key Laboratory for Special Functional Materials of Ministry of Education, School of Physics and Electronics, Henan University, Kaifeng 475004, China. caixiaolin@hpu.edu.cn.
³ International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. caixiaolin@hpu.edu.cn.
⁴ International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. zlzhu@zzu.edu.cn.
⁵ School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China. yuweiyang@hpu.edu.cn.
⁶ International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. niuchunyao@zzu.edu.cn.
⁷ College of Science, Zhongyuan University of Technology, Zhengzhou 450007, China. hnxhwjj@163.com.
⁸ School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China. wbj@hpu.edu.cn.
⁹ School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China. lixiaohua@hpu.edu.cn.
¹⁰ School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China. lwzhang@hpu.edu.cn.
¹¹ School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China. zhaoruiqi@hpu.edu.cn.
¹² Key Laboratory for Special Functional Materials of Ministry of Education, School of Physics and Electronics, Henan University, Kaifeng 475004, China. jiayu@henu.edu.cn.
¹³ International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. jiayu@henu.edu.cn.

Abstract

On the basis of density functional theory (DFT) calculations, we propose a stable two-dimensional (2D) monolayer phosphorus carbide (PC) with a GaSe-like structure, which has intriguing electronic and optical properties. Our calculated results show that this 2D monolayer structure is more stable than the other allotropes predicted by Tománek et al. [Nano Lett., 2016, 16, 3247⁻3252]. More importantly, this structure exhibits superb optical absorption, which can be mainly attributed to its direct band gap of 2.65 eV. The band edge alignments indicate that the 2D PC monolayer structure can be a promising candidate for photocatalytic water splitting. Furthermore, we found that strain is an effective method used to tune the electronic structures varying from direct to indirect band-gap semiconductor or even to metal. In addition, the introduction of one carbon vacancy in such a 2D PC structure can induce a magnetic moment of 1.22 µ_B. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.

Keywords: GaSe-like structure; density functional theory; electronic structures; magnetism; optical properties; phosphorus carbide monolayer; vacancy.

Abstract

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