Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles

Area of Science:

• Materials Science
• Nanotechnology
• Chemical Sensing

Background:

• High-performance gas sensors are crucial for industrial production and environmental monitoring.
• Novel materials are needed to enhance gas sensor capabilities.
• Two-dimensional (2D) materials offer unique properties for sensing applications.

Purpose of the Study:

• To investigate the gas-sensing properties of heteroatom-decorated C2N monolayers (M@C2N, M = Mn, Ni and B-C2N).
• To explore their functionality towards seven small gaseous molecules (H2, O2, N2, CO, CO2, NH3, and H2O).
• To analyze their performance in chemiresistive (CR) and field-effect transistor (FET) gas sensing modes.

Main Methods:

• Computational investigation of M@C2N (M = Mn, Ni) and B-C2N monolayers.
• Simulation of gas adsorption and interaction with the C2N surfaces.
• Analysis of sensing characteristics including selectivity, sensitivity, and recovery time for CR and FET modes.

Main Results:

• Mn@C2N and Ni@C2N function as CR and FET gas sensors for H2, O2, N2, CO, CO2, NH3, and H2O.
• B-C2N demonstrates potential as a disposable sensor for O2, H2O, and NH3.
• Mn@C2N and Ni@C2N show high selectivity for O2 and NH3, while B-C2N is most selective for H2O and NH3.

Conclusions:

• Heteroatom decoration significantly influences the gas-sensing performance of C2N monolayers.
• Adsorption strength is a critical factor determining gas-sensing mechanism, selectivity, and sensitivity.
• These 2D hybrid carbon-based nanomaterials offer promising theoretical perspectives for efficient gas sensing applications.