First-principles investigation of 2D honeycomb III–V semiconductors: Stability, electronic structure, excitons and optical response

This study investigates the structural, electronic, vibrational, optical, and excitonic properties of conventional III–V semiconductors organized in a two-dimensional honeycomb lattice. Our methodology integrates first-principles calculations based on Density Functional Theory (DFT), supplemented by ab initio molecular dynamics (AIMD) simulations up to 300 K to confirm thermal stability. The dynamic stability was further corroborated through rigorous phonon dispersion analysis. Furthermore, a tight-binding method based on maximally localized Wannier functions, combined with the resolution of the Bethe–Salpeter equation was employed to elucidate the electronic structure and the influence of excitonic effects on the linear optical response. These findings provide a comprehensive understanding of the fundamental physics of III–V semiconductors in 2D architectures, establishing the theoretical benchmarks for their potential performance in advanced optoelectronic applications.