The SnAs Monolayer: A Promising Two‐Dimensional Material for Thermoelectric Energy Conversion

Two‐dimensional (2D) materials have emerged as a frontier for high‐efficiency thermoelectric energy conversion due to their unique quantum confinement and suppressed thermal conductivity. In this work, we employ comprehensive first‐principles calculations to investigate the structural, mechanical, and thermoelectric properties of the SnAs monolayer. Phonon dispersion calculations, evaluation of the Born mechanical stability criteria, and ab‐initio molecular dynamic (AIMD) simulations confirm the dynamical, mechanical, and thermal stability of the SnAs monolayer. Furthermore, stress–strain analysis shows that the monolayer can withstand biaxial strains of up to 0.20, while the AIMD results demonstrate its thermal stability up to 900 K. Transport properties reveal a high Seebeck coefficient (~1800 µV/K) and a significant power factor. Notably, the dimensionless figure of merit ( ZT ) reaches a maximum of approximately 0.85 at 900 K, approximately twice the value at 300 K. These findings highlight the SnAs monolayer as a mechanically robust and high‐performance candidate for next‐generation, high‐temperature thermoelectric applications.