First-Principles Investigation of Antimonene Nanoribbons for Sensing Toxic NO2 Gas

Herein, based on density functional theory (DFT) calculations, the antimonene nanoribbons (SbNRs) are systematically investigated to gauge their potential for plausible NO2 sensors. The outcomes suggest that the adsorbed NO2 molecule forms a strong chemical bond with zigzag SbNR (ZSbNR) and armchair SbNR (ASbNR). Also, it is unveiled that each configuration of NO2 adsorption on SbNR is energetically favorable, with O2N-ZSbNR-H and O2N-H-ASbNR-H-O2N considered as most stable adsorption configuration. NO2 molecule acts as a strong charge acceptor and exhibits reasonable adsorption energy. The electronic structure calculations reflect the transformation of narrow to wide bandgap semiconductors upon adsorption. The obtained transport properties feature the profound change in current magnitude in both ZSbNR and ASbNR after NO2 adsorption. Present findings indicate that ZSbNR and ASbNR are highly selective to detect the presence of NO2 molecules against atmospheric gases.