Phase diagram and superlattice structures of monolayer phosphorus carbide (P${}_x$C${}_{1-x}$)

Abstract

Phase stability and properties of two-dimensional phosphorus carbide, P${}_x$C${}_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P${}_x$C${}_{1-x}$ is found to be a phase separating system which indicates difficulty in fabricating monolayer P${}_x$C${}_{1-x}$ or crystalline P${}_x$C${}_{1-x}$ thin films. Nevertheless, a bottom-up design approach is used to determine the stable structures of P${}_x$C${}_{1-x}$ of various compositions which turn out to be superlattices consisting of alternating carbon and phosphorus 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 ranging from 0.2 to 1.2 eV. In addition, the monolayer P${}_x$C${}_{1-x}$ are predicted to have high carrier mobility, and high optical absorption in the ultraviolet region which shows a red-shift as the P:C ratio increases. These properties make 2D P${}_x$C${}_{1-x}$ promising materials for applications in electronics and optoelectronics.

References in corpus (17)

• Phosphorene: A New 2D Material with High Carrier Mobility
• Energy Gaps in Graphene Nanoribbons
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• The Alloy Theoretic Automated Toolkit: A User Guide
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Quantum Hall Effect in Black Phosphorus Two-dimensional Electron Gas
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic
• Unusual Scaling Laws of the Band Gap and Optical Absorption of Phosphorene Nanoribbons
• Two-dimensional phosphorus carbide: Competition between sp2 and sp3 bonding
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• Strain modulated band gap of edge passivated armchair graphene nanoribbons
• Superconductivity in two-dimensional phosphorus carbide (${\beta }_0$-PC)
• Double Kagome bands in a two-dimensional phosphorus carbide P2C3
• Optical absorption properties of few-layer phosphorene
• Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C${}_x$(BN)${}_{1-x}$ Two-dimensional Nanomaterial: A First-principles Study