Two-Dimensional CP3 Monolayer and Its Fluorinated Derivative with Promising Electronic and Optical Properties: A Theoretical Study

Physical Review B: Condensed Matter and Materials Physics. 2020. Vol. 101. No. 19. P. 195305.

Kar M., Sarkar R., Pal S., Sarkar P.

In this article, we propose a new two-dimensional CP3 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 (0.57J/m2) implies the plausibility of CP3 single-layer exfoliation from bulk structure. Other than exfoliation, we predict an alternative route to synthesize CP3 monolayer through C atoms doping into blue phosphorene. Moreover, CP3 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 CP3 monolayer where one fluorine atom is attached to each C and P atoms. The fluorinated CP3 monolayer also shows excellent stabilities and exhibits semiconducting properties with indirect band gap (2.32 eV) as well as excellent optical absorption (105cm−1) in the entire UV-vis range. All these novel properties endow CP3 and its fluorinated derivative as a promising two-dimensional material for a wide range of applications, including electronics, optoelectronics, and photovoltaics.

Keywords: optoelectronics, Photovoltaics