Abstract:Background and Objectives: Currently, perforated graphene is one of the most discussed representatives of porous 2D nanomaterials from the standpoint of their promising properties and prospects for application in nanoelectronics and nanosensors. In this paper, we consider perforated graphene films with almost round holes with a diameter of 1.2 nm, functionalized with carboxyl (COOH) groups. The aim of the work was to study the chemoresistive response of such films to NO$_2$ gas molecules, which is one of the air pollutants. Materials and Methods: To conduct the study, we used the quantum density functional method in the tight-binding approximation with self-consistent charge calculation. Calculations of the chemoresistive response were carried out in the presence of water molecules on the surface of the functionalized perforated graphene film at a temperature of 300 K. Results: It has been found that the film response value is 87–93% depending on the number of NO$_2$ molecules adsorbed on the surface of the perforated graphene (from 1 to 6). The high chemoresistive sensitivity of the studied films is explained by a sharp decrease in its resistance (by an order of magnitude) when NO$_2$ molecules are deposited. The observed decrease in resistance is explained from the standpoint of changes in the electronic structure of the film and the laws of quantum electron transport in it. Conclusion: The results obtained indicate promising prospects for the use of functionalized perforated graphene films in a gas sensor for detecting pollutants in the air.
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