Ferromagnetic and photocatalytic properties of CrCl₃ monolayer: a spin-polarized ab initio study

The current study presents a characterization of a novel CrCl₃ monolayer using spin-polarized density functional theory (DFT). With its monoclinic crystal structure, the CrCl₃ monolayer displays ferromagnetic properties due to its spin-dependent electronic behaviour. The electronic band gaps of 2.06 eV and 4.63 eV for spin-up and spin-down configurations, respectively, suggest semiconducting character. The magnetic ground state likely arises from strong hybridization between Cr-d and Cl-p states, resulting in an energetically stable ferromagnetic state. Additionally, calculations were conducted to evaluate the photocatalytic activity of the CrCl₃ monolayer. The Gibbs free energy for hydrogen adsorption was determined to be 0.13 eV. To explore variations in photocatalytic activity through catalyst functionalization, the CrCl₃ monolayer was functionalized with fluorine (F) and bromine (Br) substitutions. Substantial differences were observed in the electronic band gaps for both F- and Br-substituted CrCl₃ monolayers. Particularly noteworthy was the remarkable enhancement in photocatalytic activity observed with the F-substituted CrCl₃ monolayer.