Bi-based bracelet-like monolayer with negative in-plane Poisson's ratio and enhanced photocatalytic performance: a...

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 AsBiTe₃monolayer(ML) using first-principles calculations. Through analysis of phonon dispersion curves,ab-initiomolecular dynamics simulations, and Born conditions, we have confirmed the thermal, dynamic, and mechanical stability of the AsBiTe₃monolayer. 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 AsBiTe₃monolayer, it has been found that this monolayer has a strong light-harvesting capability with an absorption coefficient higher than 10⁵ cm^-1in the visible region. Fascinatingly, under a biaxial 1%and 4%tensile and -2% compressive strain, the band edge of the AsBiTe₃monolayer 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.