Structural and electronic properties of functionalized armchair and zigzag hexagonal silicon carbide: Insights for pyridine sensing applications

مقال فى مجلة

2025

تم النشر فى: https://doi.org/10.1016/j.cjph.2025.01.008

Chinese Journal of Physics 94 (2025) 274–286

This study investigates the potential of functionalized armchair-edged hexagonal silicon carbide
(AHSiC) and zigzag-edged hexagonal silicon carbide (ZHSiC) for sensor applications. We explored
the structural, electronic, and adsorption properties of these materials after functionalization with
CHO and COOH groups. Our findings reveal that functionalization significantly enhances the
binding energy, with surface-COOH-functionalized ZHSiC exhibiting a 3.88 % improvement in
binding energy compared to its non-functionalized counterpart, leading to improved stability.
Additionally, functionalization modulates the electronic structure, influencing the optical properties
and enhancing sensor performance. The adsorption of pyridine molecules on these surfaces
was analyzed, demonstrating strong chemisorption for COOH-functionalized ZHSiC, particularly
at the surface sites. The recovery time of adsorbed pyridine molecules was also significantly
reduced by functionalization, with surface-COOH-functionalized ZHSiC achieving a recovery time
as low as 2.22 ns at optimal adsorption sites.

• نوع عمل المنشور: بحث أصيل