Abstract
Phase stability and properties of two-dimensional phosphorus carbide, (), are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer is found to be a phase-separating system which indicates difficulty in fabricating monolayer or crystalline thin films. Nevertheless, a bottom-up design approach is used to determine the stable structures of of various compositions which turn out to be superlattices consisting of alternating carbon and black phosphorene nanoribbons along the armchair direction. Results of first-principles calculations indicate that once these structures are produced, they are mechanically and thermodynamically stable. All the ordered structures are predicted to be semiconductors, with band gap (Perdew-Burke-Ernzerhof) ranging from 0.2 to 1.2 eV. In addition, the monolayer are predicted to have high carrier mobility, and high optical absorption in the ultraviolet region which shows a redshift as the P:C ratio increases. These properties make two-dimensional promising materials for applications in electronics and optoelectronics.
- Received 11 October 2020
- Accepted 4 February 2021
DOI:https://doi.org/10.1103/PhysRevMaterials.5.024005
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