Investigating the enhancement of lung cancer sensing: the effect of edge halogenation in armchair stanene nanoribbons

Abstract

In this research, we explore the impact of edge passivation using halogen atoms on armchair stanene nanoribbon (ASNR) for the early detection of lung cancer biomarkers. We employ non-equilibrium green function (NEGF) and density functional theory (DFT) methods to evaluate sensing characteristics. The edges of ASNR are passivated with fluorine, chlorine, bromine, and iodine atoms. Our findings indicate a significant enhancement in sensing performance upon halogenation of ASNR. Notable changes in adsorption energy and current for edge-halogenated ASNR configurations demonstrate improved sensing behavior. Moreover, current curves exhibit greater distinctiveness of halogenated ASNR in comparison to hydrogenated ASNR. The calculations indicate a change in adsorption energy (E_ads) of −7.59 eV, −7.6 eV, −8.3 eV, and −8.6 eV for the adsorption by styrene on I-ASnNR, Br-ASnNR, toluene on Cl-ASnNR, and styrene on F-ASnNR, respectively. The corresponding sensitivity improves up to 37.33%, 38.09%, 38.35%, and 45.5%, respectively. These findings highlight that the most significant change occurs with the edge fluorination of ASnNR. Our findings underscore the effectiveness of halogen atom edge passivation in ASNR for heightened sensing performance, making it a promising choice for the development of early-detection lung cancer sensors.