In this article, we propose a new two-dimensional ${\mathrm{CP}}_3$ material with distinguished properties from comprehensive first-principles calculations. It has excellent thermal, mechanical, and dynamical stabilities and promise for experimental fabrication. The low cleavage energy ($0.57\mathrm{J}/{\mathrm{m}}^2$) implies the plausibility of ${\mathrm{CP}}_3$ single-layer exfoliation from bulk structure. Other than exfoliation, we predict an alternative route to synthesize ${\mathrm{CP}}_3$ monolayer through C atoms doping into blue phosphorene. Moreover, ${\mathrm{CP}}_3$ monolayer displays metallic behavior and, most interestingly, its Fermi velocity is close to the graphene. A metal-semiconductor transition can be achieved by strain engineering. We also propose a new material through fluorination of ${\mathrm{CP}}_3$ monolayer where one fluorine atom is attached to each C and P atoms. The fluorinated ${\mathrm{CP}}_3$ monolayer also shows excellent stabilities and exhibits semiconducting properties with indirect band gap (2.32 eV) as well as excellent optical absorption (${10}^5{\mathrm{cm}}^{-1}$) in the entire UV-vis range. All these novel properties endow ${\mathrm{CP}}_3$ and its fluorinated derivative as a promising two-dimensional material for a wide range of applications, including electronics, optoelectronics, and photovoltaics.

• Received 14 January 2020
• Revised 11 March 2020
• Accepted 19 March 2020

DOI:https://doi.org/10.1103/PhysRevB.101.195305