Two-dimensional <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">CP</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> monolayer and its fluorinated derivative with promising electronic and optical properties: A theoretical study
Moumita Kar, Ritabrata Sarkar, Sougata Pal, Pranab Sarkar
Abstract
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 ($0.57\phantom{\rule{4pt}{0ex}}\mathrm{J}/{\mathrm{m}}^{2}$) 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 (${10}^{5}\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$) 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.