New Publication Co-Authored by Masoud Shahrokhi!

Anisotropic optical, mechanical, and thermal properties in thickness-dependent semiconducting 2D penta-AuPS from first principles

Link here: https://doi.org/10.1016/j.rineng.2026.110999

Abstract:

Inspired by the latest experimental synthesis of penta-AuPS layered materials [ACS Nano 2025, 19, 42299], we employ comprehensive first-principles calculations to extensively investigate the physical properties of the penta-AuPX (X=S, Se, Te) family. Our analysis of dynamical and thermal stabilities confirms the robust structural integrity of these systems. Utilizing HSE06 hybrid functional, we examine the electronic and optical properties from the monolayer to the bulk limit, complemented by an in-depth study of the mechanical and thermal transport in the monolayers. Our results indicate that all penta-AuPX structures are indirect semiconductors with band gaps that decrease predictably with increasing layer number and the atomic weight of the chalcogen atoms. Optical simulations reveal a remarkably anisotropic response between in-plane and out-of-plane polarizations, with absorption edges spanning the visible to the near-infrared spectrum. Despite their indirect band gaps, these materials exhibit high absorption coefficients, indicating strong light–matter interactions. Furthermore, we find that the mechanical and phononic properties, including elastic modulus and lattice thermal conductivity, display pronounced in-plane anisotropy and follow a complex, non-monotonic behavior upon heavier chalcogen substitution. These findings provide a comprehensive physical portrait of the penta-AuPX family, highlighting their significant potential for polarization-sensitive photodetectors, and nanoelectronics.