Prediction of semiconducting SiP2 monolayer with negative Possion’s ratio, ultrahigh carrier mobility and CO2 capture ability

Predicted SiP2 monolayer is an indirect-bandgap semiconductor with the gap as 1.8484 eV (PBE) or 2.681 eV (HSE06), a relatively hard auxetic material with negative Possion’s ratios, a CO2 capturing material, and possesses an ultrahigh carrier mobility which is comparable to that of the graphene. The monolayer should be a novel 2D material holding great promises for applications in high-performance electronics, optoelectronics, mechanics and CO2 capturing material. [Display omitted] Using particle swarm optimization (PSO) methodology for crystal structure prediction, we predicted a novel two-dimensional (2D) monolayer of silicide diphosphorus compound: SiP2, which exhibits good stability as examined via cohesive energy, mechanical criteria, molecular dynamics simulation and all positive phonon spectrum, respectively. The SiP2 monolayer is an indirect semiconductor with the band gap as 1.8484 eV (PBE) or 2.681 eV (HSE06), which makes it more advantageous for high-frequency-response optoelectronic materials. Moreover, the monolayer is a relatively hard auxetic material with negative Possion’s ratios, and also possesses a ultrahigh carrier mobility (1.069 × 105 cm2V−1s−1) which is approximately four times the maximum value in phosphorene and comparable to the value of graphene and CP monolayers. Furthermore, the effects of strains on band structures and optical properties of SiP2 monolayer have been studied, as well as CO2 molecules can be strongly chemically adsorbed on the SiP2 monolayer. A semiconductor-to-metal transition for −9.5% strain ratio case and a huge optical absorption capacity on the order of 106 cm−1 in visible region present. These theoretical findings endow SiP2 Monolayer to be a novel 2D material holding great promises for applications in high-performance electronics, optoelectronics, mechanics and CO2 capturing material.