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 µB. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.
Highlights
Research in two-dimensional (2D) materials, as initiated by the successful exfoliation of graphene, has experienced an explosive growth in recent years owing to their unique properties and promising applications in many fields
A supercell of 6 × 6 × 1 is used for the ab initio molecular dynamics (AIMD) simulation based on a canonical ensemble (NVT) [43]
Our results show that the 2D phosphorus carbide (PC) monolayer exhibits a direct semiconductor with a band gap of 2.65 eV, and exhibits superb optical absorptions, and could be a promising candidate for photocatalytic water splitting
Summary
Research in two-dimensional (2D) materials, as initiated by the successful exfoliation of graphene, has experienced an explosive growth in recent years owing to their unique properties and promising applications in many fields. VI (tellurene [10,11]) Besides these one-element 2D materials, the MX counterparts composed of III–V and III–VI elements (M = B, Ga, and In; X = N, S, Se, and Te) have been widely investigated as a result of their novel electronic, mechanical, and optical properties [12,13,14,15,16,17]. The ultimate dimension reduction of 3D III–VI layered materials leads to the 2D monolayers possessing novel electronic and optical properties [17]. Very recently, using a topology-scaling algorithm, Ashton et al found 826 stable layered materials that are considered as candidates for forming 2D monolayers via exfoliation [22].
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