Two Dimensional B2CX (X=O, S, Se) Monolayer Semiconductors for Water Splitting Application

Abstract The structural and electronic stabilities as well as photocatalytic properties of two-dimensional (2D) Janus B2CX (X=O, S, Se) monolayers are theoretically assessed. First, with the help of cohesive energy computations and phonon dispersion simulations, the energetically and kinetically stabilities of the proposed 2D B2CX (X=O, S, Se) monolayers are confirmed. Next, electronic properties computations using hybrid density functional (HSE06) indicates that 2D B2CO, B2CS, B2CSe monolayers show semiconducting properties with moderate bandgaps of about 2.81, 2.63, 1.57 eV respectively. Finally, comparing the positions of band edge of the proposed monolayers with the redox potentials of water shows that 2D B2CX (X=O, S, Se) monolayers are promising photocatalysts materials for water splitting applications.