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

Autor: Xiaolin Cai, Zhili Zhu, Weiyang Yu, Chunyao Niu, Jianjun Wang, Baoji Wang, Xiaohua Li, Liwei Zhang, Ruiqi Zhao, Yu Jia
Jazyk: angličtina
Rok vydání: 2018
Předmět:
Zdroj: Materials, Vol 11, Iss 10, p 1937 (2018)
Druh dokumentu: article
ISSN: 1996-1944
DOI: 10.3390/ma11101937
Popis: 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 µB. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.
Databáze: Directory of Open Access Journals
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