Study of halomethane adsorption on binary antimonene-phosphorene nanoribbons under an electric field: a first-principles approach with DFT analysis

Abstract The gas sensing capabilities of two-dimensional materials have been a key area of interest in nanomaterials research. In this work, the electronic and adsorption characteristics of antimonene-phosphorene nanoribbons with a 25% phosphorus composition (Sb 0.75 P 0.25 ) for detecting CH 4 and various halomethane gases (CHCl 2 F, CCl 2 F 2 , CH 2 F 2 , CH 2 Cl 2 , CH 3 F, CH 3 Cl, CH 3 Br, and CH 3 I) are investigated using density functional theory. The analysis reveals that all Sb 0.75 P 0.25 gas-adsorbed configurations retain semiconducting properties, as indicated by the computed band structures and density of states. Notably, the adsorption of CHCl 2 F, CCl 2 F 2 , and CH 2 Cl 2 exhibits stronger interactions, characterized by more negative adsorption energies and greater charge transfer, suggesting enhanced sensitivity and selectivity of Sb 0.75 P 0.25 toward these halomethanes. Additionally, applying an external electric field significantly alters charge transfer, bandgap, and adsorption energy, demonstrating the tunability of Sb 0.75 P 0.25 nanoribbons for gas sensing applications. These results underscore the strong potential of Sb 0.75 P 0.25 -based nanosensors for efficient and selective halomethane detection, supporting their future use in advanced nanoscale sensing devices and offering insights for the experimental development of novel sensitive materials.