Janus monolayer PXC (X = As/Sb) for photocatalytic water splitting with a negative Poisson's ratio

Two-dimensional (2D) Janus materials have attracted considerable attention in photocatalysis owing to their robust redox capability and efficient segregation. In this study, we propose a novel Janus monolayer structure, denoted as PXC (X = As/Sb), exhibiting favorable stability in terms of dynamics, thermal properties, and mechanical characteristics. The PXC monolayers demonstrate a relatively smaller Young's modulus (132.5/119.5 N m-1 for PAsC/PSbC) and large negative Poisson's ratios (-0.15/-0.101 for PAsC/PSbC). Moreover, the HSE06 + SOC functional results show that PAsC/PSbC are indirect semiconductors with a 2.33/1.43 eV band gap, exhibiting a suitable band alignment for photocatalytic water splitting. The calculated high carrier mobility (104 cm2 V-1 s-1), along with a significant discrepancy, determined by the deformation potential theory and the built-up field induced by the large intrinsic dipole, effectively suppresses the recombination of photogenerated carriers. Furthermore, PXC monolayers possess a strong absorption capacity in the visible and ultraviolet light region (105 cm-1). Therefore, our results indicate that PXC monolayers hold great potential for application in the field of photocatalytic water splitting. The predicted Janus PXC (X = As/Sb) monolayer structures disrupt the out-of-plane symmetry, generate a built-in electric field, and display a suitable band edge, making them promising candidates for photocatalytic water splitting applications.