First-principles study of 2D V-V binary materialα-AsN for VOCs-sensing applications

Area of Science:

• Materials Science
• Nanotechnology
• Chemical Sensing

Background:

• Volatile organic compounds (VOCs) pose significant health risks, necessitating advanced sensing materials.
• Existing 2D materials like black phosphorus (BP) and transition metal dichalcogenides (TMDs) have limitations in stability and selectivity for VOC detection.
• Monolayer α-AsN, a 2D V-V binary material, offers enhanced stability and tunable electrical properties, making it a potential candidate for VOC sensing.

Purpose of the Study:

• To investigate the adsorption and sensing properties of monolayer α-AsN for five volatile organic compounds (VOCs).
• To evaluate the potential of α-AsN as a selective sensor for specific VOCs, particularly alcohols.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to study adsorption mechanisms.
• Non-equilibrium Green's function (NEGF) was used to analyze electronic transport properties.
• Electronic Localization Function (ELF) analysis was performed to determine adsorption types.

Main Results:

• Monolayer α-AsN demonstrated physical adsorption with all tested VOCs, confirmed by ELF analysis.
• Methanol and ethanol showed the highest adsorption energy and density on α-AsN, with ultra-low detection limits.
• Methanol adsorption decreased α-AsN current by 30%, while ethanol increased it by 100%, indicating distinct sensing responses.

Conclusions:

• Monolayer α-AsN exhibits excellent potential for the selective detection of methanol and ethanol.
• The distinct electrical responses to methanol and ethanol suggest α-AsN as a promising material for developing highly selective VOC sensors.