NOx-responsive nitrogen-doped line defective graphene nanosensor

Document Type

Article

Publication Date

10-2025

Department

Department of Physics

Abstract

Rapid industrialization has led to environmental conditions that necessitate the design and development of advanced sensing devices capable of detecting gases at minute concentrations. In this paper, we present the design of a graphene-based device incorporating an extended 5-5-8 line defect along with nitrogen as a dopant in the lattice. Its structural, electronic, and transport properties of N-doped defective graphene and the adsorbed configuration with gas molecules, including CO, CO2, NO, NH3, and NO2 are investigated based on density functional theory. The results indicate that energetically stable N-doped defective graphene is semi-metallic and exhibits n-type doping characteristics. It interacts strongly with NO and NO2 compared to CO, CO2, and NH3 molecules. Electron transport calculations using the non-equilibrium Green's Function method for N-doped system reveal the presence of an additional transmission channel at the Fermi level in comparison with a bare one, which significantly diminishes upon adsorption of NO/NO2 gases. Furthermore, NO and NO2 gases desorb more rapidly under UV radiation at room temperature. These results suggest that N-doped defective graphene can be a candidate nanomaterial for sensing NO and NO2 gas molecules.

Publication Title

Diamond and Related Materials

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