Giant thermoelectric properties of the arsenic antimony phosphides (AsSbP₂) monolayer

Abstract Monolayers of triphosphides, such as AsP 3 , InP 3 , SnP 3 , and GaP 3 have recently garnered significant interest for their impressive thermoelectric performance. Therefore, we calculated the temperature dependent thermoelectric property of arsenic antimony phosphide (AsSbP 2 ) monolayer system by applying the Boltzmann transport theory. The dynamical and thermodynamical stability are confirmed by calculating the phonon dispersion curve, formation energy, and ab-initio molecular dynamics (MD) simulation. Furthermore, mechanical stability is validated based on the Born- Huang stability criteria. The AsSbP 2 monolayer display a semiconducting feature with a direct bandgap of 0.92 eV at the Γ point. The relaxation time is calculated along both the armchair and zigzag directions. It is found to be longer in the armchair than in the zigzag direction. Furthermore, at 300 K, the maximum Seebeck coefficient of 1.55 × 10 3 μV K −1 is observed in both directions. The electrical and electronic thermal conductivities are observed to be greater for p-type carriers along armchair direction. In addition, we found an anisotropic behavior for lattice thermal conductivity. Moreover, we find a giant figure of merit (ZT) of 2.13 and 1.97 for p-type and n-type carriers respectively. This comprehencive study suggests that the AsSbP 2 monolayer could exhibit excellent thermoelectric performance in both n- and p-type doping systems.