Bi-based bracelet-like monolayer with negative in-plane Poisson’s ratio and enhanced photocatalytic performance: a first-principles study

Abstract Auxetic materials are in high demand for advanced applications due to their relatively rare negative Poisson’s ratio in two-dimensional materials. This study investigates the structural, mechanical, electronic, optical and photocatalytic properties of the AsBiTe 3 monolayer(ML) using first-principles calculations. Through analysis of phonon dispersion curves, ab-initio molecular dynamics simulations, and Born conditions, we have confirmed the thermal, dynamic, and mechanical stability of the AsBiTe 3 monolayer. The study of the mechanical properties of this material revealed significant anisotropy and a bidirectional in-plane negative Poisson’s ratio (NPR). In addition, electronic band structures calculated, with and without spin–orbit coupling (SOC) using the HSE functional, indicate that this monolayer exhibits the characteristics of an indirect-gap semiconductor around 1.17 and 1.32 eV, respectively. Notably, by assessing the optical properties of AsBiTe 3 monolayer, it has been found that this monolayer has a strong light-harvesting capability with an absorption coefficient higher than 10 5 cm −1 in the visible region. Fascinatingly, under a biaxial 1 % and 4 % tensile and −2% compressive strain, the band edge of the AsBiTe 3 monolayer extends across the redox potential of water at pH = 0, 7 and 14, respectively. This suggests that this monolayer holds promise as a potential material for catalytic water splitting. These results should inspire further experimental and theoretical research, aimed at fully exploring the potential applications of this new class of 2D materials.