▎ 摘　　要

The aim of this article is to investigate the sensing performance of NO gas molecule on the graphene nanoribbon domain for the determination of structural and electronic properties. Effect of an alkali metal (lithium) and a transition metal (iron) on the armchair oriented graphene nanoribbon (ArGNR) surface for the sensing purpose of NO gas has been performed through the quantum mechanics based Density Functional Theory (DFT) calculations. Various configurations of ArGNR doped with Li and Fe atoms such as one-edge doped, center doped, both edge doped Li-ArGNR and Fe-ArGNR have been simulated, and a detailed comparative study of lithium and iron doping on different configurations of ArGNRs for the adsorption energy, stability analysis, band gap analysis and density of states analysis has been quantitatively evaluated. By comparing the adsorption energy of NO, it is found that Li doping enhances the strength of NO adsorption on the different variants of ArGNR. Computational results predict that the undoped ArGNR is insensitive to the NO gas adsorption with adsorption energy of about-0.41 eV. Our results determine that substitutional doping of Li doping at one edge doped and both-edge doped position increases the adsorption abilities of ArGNRs in these configurations with adsorption energies of approximately-6.92 eV and-9.64 eV that is 16 and 23 times greater than the pristine ArGNR (Pr-ArGNR). Band nature for both type of doping estimates the changing behavior of ArGNRs from semiconductor to metallic transition after the adsorption of NO molecule. It is concluded that the Li doping at one edge and both edge position of ArGNR makes it an excellent potential sensing material for the sensing purpose of NO gas as compared to the Fe doped configurations.