Detection of butane and propane gases via C₂N sensors: first principles modeling

Gas sensing is a critical research area in aerospace, military, medical, and industrial environments, as it helps prevent risks to human health and the environment caused by toxic gases. Propane and butane, commonly used as fuels in household and industrial settings, are toxic and flammable gases that need to be effectively detected to avoid leakage or explosion accidents. To address this, nanomaterial-based gas sensors are being developed with low power consumption and operating temperatures. In this study, two-dimensional nitrogenated holey graphene (C₂N) based sensors are used for the first time for the identification of butane and propane gases. The sensor consists of two C₂N electrodes connected via a C₂N channel. The C₂N sensor design was enhanced by replacing the C₂N electrodes with gold electrodes and adding a gate terminal under the channel. The resistive method is employed to detect butane and propane gases by measuring the variation in the electrical conductivity of the sensor due to exposure to these target molecules. To investigate the electronic transport properties, such as transmission spectra, density of states and current, first principles simulations of the C₂N-based sensors is conducted using Quantumwise Atomistix Toolkit (ATK). The detection method relies on the alteration of the FET's electrical current at specific gate voltages due to the presence of these gases. This proposed sensor offers the potential for small size and low-cost gas sensing applications. The designed sensor aims to effectively detect propane and butane gases. By leveraging the unique properties of C₂N and utilizing advanced simulation tools, this sensor could provide high sensitivity and accuracy in detecting propane and butane gases. Such an advancement in gas sensing technology holds significant promise for ensuring safety in various environments.