A DFT STUDY ON THE STRUCTURAL AND ELECTRONIC MAGNETIC PROPERTIES OF SILICON CARBIDE UPON NH₃ ADSORPTION

Abstract

This study focuses on investigating the adsorption behavior of ammonia (NH₃) molecules on silicon carbide nanoribbons (SiCNRs) using density functional theory (DFT) calculations. The structural properties, stability, and electronic characteristics of SiCNRs upon NH₃ adsorption were thoroughly examined. The results indicate that NH₃ adsorption significantly alters the electronic band structure and charge distribution of SiCNRs, demonstrating strong interactions between the NH₃ molecules and the nanoribbon surface. The calculated adsorption energies reveal that NH₃ can be stably adsorbed at specific sites on the SiCNRs, leading to notable changes in the electrical conductivity and magnetic properties of the material. Furthermore, the band gap substantially increases from 2.1eV (pristine substrate) to 3.35eV after adsorption. These findings highlight the promising potential of SiCNRs as sensitive materials for nanoscale NH₃ gas sensors, with applications in environmental monitoring and sensor technology.