Electronic and optical properties of two-dimensional hydroxysil oxane structures with surface functionalization by aldehyde groups

This study investigates the electronic and optical properties of two-dimensional hydroxysiloxane nanostructures functionalized on the surface with aldehyde groups using calculation scheme based on density functional theory. The results show that the introduction of functional groups induces characteristic electronic donor and acceptor states within the band gap of the pristine material, significantly reducing the effective band gap to approximately 1.83-2.17 eV. Additionally, new sub-peaks emerge in the optical absorption spectrum with the lowest photon absorption energy around 2.72 eV, and their intensity increasing with the degree of functionalization. The surface functionalization of silica- based nanomaterials with aldehyde groups thus demonstrates promising potential for applications in electronic devices, optical sensors, and photocatalytic materials.