Analytical modelling and simulation of gas adsorption effects on graphene nanoribbon electrical properties. Issue 7 (3rd May 2018)

• Record Type: Journal Article
• Authors: Pourasl, Ali. H.; Ahmadi, Mohammad Taghi; Ismail, Razali; Gharaei, Niayesh
• Is Part Of: Molecular simulation. Volume 44:Issue 7(2018)
• Page Start: 551
• Page End: 557
• Publication Date: 2018-05-03
• Subjects: Graphene nanoribbon -- gas sensor -- band structure -- electrical conductance -- I-V characteristics; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2017.1408956
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: Inspired by the realisation of the ability of graphene nanoribbon (GNR) based sensors to detect individual gas molecules, analytical approach based on the nearest neighbour tight-binding approximation is proposed to study the effect of gas adsorption on GNR electrical properties. Numerical calculations indicate that the electrical properties of the GNR are completely dependent on the adsorbed gas. Conductance as one of the most important electrical parameters as a sensing parameter is considered and analytically modelled. Additionally, gas adsorption effect on the conductance variation in the form of current-voltage characteristics is investigated which points out that gas adsorption dramatically influences electrical conductance of the GNR. Furthermore, to support the proposed analytical models, simulation study is carried out to investigate adsorption of O2 and NH3 gas molecules on the GNR surface. While, the charge transfer phenomenon that occurred as a result of molecular doping of the GNR is explored and the roll of band structure changes by adsorbents and their effects on the conductance and I-V characteristics of the GNRFET sensor is analysed. The comparison study with adopted experimental results is presented; also the I-V characteristics obtained from analytical modelling compared with the first principle calculations and close agreement is observed.