Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption

Abstract

Two-dimensional (2D) materials with a moderate bandgap and high carrier mobility are useful for applications in optoelectronics. In this work, we present a systematic investigation of the mechanical, electronic and optical properties of a B₂P₆ monolayer using first-principles calculations. Monolayer B₂P₆ was estimated to be an anisotropic material from direction-dependent in-plane Young's moduli and Poisson's ratios. Also, B₂P₆ exhibits an ultrahigh electron mobility of ∼5888 cm² V⁻¹ s⁻¹, showing advantages for application in high-speed optoelectronic devices. More importantly, for the B₂P₆ monolayer, a desirable transformation from an indirect to direct band gap was observed at a biaxial tensile strain of ∼4%. Increasing the biaxial strain reduces the gap and preserves the suitable band edge positions for photocatalytic water splitting in the observed strain range of 1–8%. The decreased gap also enhances the visible light absorption of the B₂P₆ monolayer. These findings indicate that the B₂P₆ monolayer has promising applications in photocatalytic and photovoltaic devices.