Improving the sensor capability of zigzag silicon carbide nanoribbon for the detection of harmful gases

The study employs density functional theory (DFT) to investigate the electronic properties and structural stability of Zigzag Silicon Carbide Nanoribbons (ZSiCNRs) with widths of 2, 4, and 6. All bare ZSiCNR structures exhibit metallic behavior, with ZSiCNR-4 identified as the most thermodynamically stable configuration. Among all examined widths, the bare- ZSiCNR with a width of 6 demonstrates the highest fermi-energy level (−6.41 eV). The adsorption of CO, CO₂, NO, and O₂ gases on ZSiCNRs are also explored. The CO₂ gas on ZSiCNR combination shows the highest binding energy (−7.8 eV). The CO- ZSiCNR shows the highest adsorption energy (−7.1 eV). The CO₂ gases on O2-ZSiCNR combination shows the highest selectivity (24.6), making it a promising candidate for gas sensing applications. Notably, the CO₂ ZSiCNR-6 configuration exhibits favorable recovery time (1.04 × 106 s) and enhanced sensing performance, highlighting its potential for use in nanoscale sensing devices.