Understanding sensing mechanism of N-doped graphene-based toxic gas sensors using electronic, thermal, mechanical, electrical, and sensing properties:A DFT study

Abstract

A facile and feasible protocol for the evolution of sensing characteristics of three dissimilar nitrogen-doped graphene (N-G)-based ethanol, methanol, and nitrogen-oxide gas sensors using first-principle calculations. Simulated X-ray diffraction (XRD) investigation demonstrates the sharp peak located at 7.9, 11, 13.8, and 15.4° represents (100), (111), (026), and (012) facets. Electronic properties calculations predict that toxic gas adsorption reduces the charge carrier concentration and induces internal resistance. Thermal properties analyses suggest that the nature of adsorption depends on changes in Gibbs free energy. Charge density and distribution analysis disclose that the adsorption of toxic gases leads to charge transfer between toxic gases and N-G. Mechanical properties analyses predict the mechanical superiority. The N-G's electrical conductivity and resistivity of are 49.95 × 103 Ω/m, and 2 × 10−5 Ω-m respectively. The electrical properties demonstrate that the adsorption of toxic gases would be a reason for the change in electrical conductivity and resistivity. The sensing response of N-G-M in terms of resistivity is 96.04 %. The sensing response of ethanol, NO are 17.12 %, and 5.95 %. Responses of N-G-E, N-G-M, N-G-N″-Z are 0.01, 0.06, 0.14 respectively.