Prediction of a new 2D B2CO monolayer from density functional theory

Abstract

In this study, a novel two-dimensional (2D) B2CO monolayer is theoretically predicted. According to our results 2D B2CO monolayer indicates significant structural, energetically and kinetically stabilities. These stabilities are confirmed by calculating its cohesive energy and phonon dispersion spectra. It is found that fully relaxed and optimized unit cell of the predicted monolayer possesses a buckled hexagonal crystal structure (space group: 156_P3m1) and is an indirect semiconductor with a band gap of 1.69 eV (2.81 eV) calculated by DFT-PBE (HSE06) level of theory. We further examined the effects of biaxial strains on the electronic properties of the monolayer and found its electronic properties can be effectively modulated by external strain effects. The optical aspects of the monolayer and found that proposed 2D material were also investigated. It has been shown that the monolayer shows very low absorption in visible region of electromagnetic spectra while it exhibits high absorption and reflection characters in UV region. These obtained results propose that the monolayer can be considered as a transparent material for the visible lights and a useful shielding material in ultra violet region.