First-principle insights of CO and NO detection via antimonene nanoribbons

First-principle investigations under the flagship of density functional theory have been performed to analyze the prospects of antimonene nanoribbons (SbNR) for carbon mono-oxide (CO) and nitric oxide (NO) sensing applications. We have explored various adsorption configurations of gas molecules on the edges of bare and silicon-doped SbNR with zigzag and armchair edge states. Based on adsorption energy ( $$E_{\text{ads}}$$ ) calculations, it is revealed that CO and NO molecules tend to physisorbed on SbNRs substrate. However, upon the introduction of silicon impurity, gas molecules prefer to chemisorb on SbNRs. The electronic properties’ calculations based on band structures and density of states (DOS) profile predict substantial modification in the band structures of the SbNRs after CO and NO adsorption. Charge transfer analysis indicates that gas molecules act as an acceptor on undoped SbNRs whereas act as a donor on a substitutionally doped substrate. To explore deep into the interaction between the gas molecule and SbNRs’ substrate, charge difference density and projected DOS have been plotted and examined. Furthermore, to determine the feasibility, I–V characteristics have been calculated using a standard two-probe model. It is evident from I–V characteristics that gas adsorption has a prominent impact on the current-carrying capability of SbNR. Finally, the recovery time is calculated to analyze the desorption performance of CO/NO adsorbed on bare and Si-doped SbNRs, henceforth projecting the potential of SbNRs for CO and NO sensor applications.