Thallium Nitride Nanosensors for Selective Detection of CO2, CO, NO, and BF3 Gases: Insights from Ab Initio Molecular Dynamics

This study investigates the electronic properties of Thallium Nitride Nanoribbons (ThNNRs) in bare, pristine, and functionalized forms using density functional theory (DFT). The influence of nanoribbon width on structural stability and electronic characteristics is also examined. Bare ThNNRs exhibit metallic behavior with a zero bandgap, whereas pristine ThNNRs display semiconducting behavior, with their bandgap decreasing as the ribbon width increases. Functionalization with sensing molecules such as BF3, NO2, and CO2 significantly alters the electronic response. In particular, NO2‐ and CO2‐functionalized ThNNRs undergo a semiconductor‐to‐metallic phase transition with increasing width. Sensitivity analysis reveals that sensitivity decreases with temperature, indicating an inverse relationship. Recovery time analysis shows that ThNNRs–BF3 and ThNNRs–CO2 configurations are minimally affected by temperature. In contrast, ThNNRs–NO2 exhibits strong temperature dependence, with recovery times peaking at 34.13 s at 500 K. These findings demonstrate the tunable electronic properties of ThNNRs and underscore their potential in nanoelectronics and chemical sensing applications.