First principles study of strain effects on prospective 2D photocatalysts Sn2Se2X4 (X = P, As) with ultra-high charge carrier mobility

Ab initio calculations were employed to investigate the properties of Sn2Se2P4 and Sn2Se2As4, which are new semiconductors formed based on the 2D SnP3 structure. A comprehensive analysis was conducted to examine the structural characteristics and stability of both compounds. It was observed that both Sn2Se2P4 and Sn2Se2As4 exhibit notable toughness and ductility, characterized by a Poisson's ratio ranging from 0.16 to 0.20 and a Young's modulus ranging from 42.12 to 49.84 N m−1. The investigation focused on the examination of the electronic characteristics of the two compounds, as well as their correlation with optical properties, charge transport, and potential as photocatalysts. Being ductile semiconductors, the effects of strains on the properties of Sn2Se2P4 and Sn2Se2As4 were also investigated. The charge carrier mobility in the y-direction ranges from 103 to 104 cm2 V−1 s−1. Moreover, the electron–hole separation is expected to be very high as the difference in the mobilities of holes and electrons is really large. Moreover, it is worth noting that both Sn2Se2P4 and Sn2Se2As4 exhibit a significantly high absorption rate of 106 cm−1 in the visible region. The observed features of Sn2Se2P4 and Sn2Se2As4 indicate their potential as effective photocatalysts for the process of water splitting through the utilization of solar energy.