Highly Selective and Sensitive Resistive and Schottky Diode Sensor for Nitrogen-Containing Gas Based on Monolayer...

Area of Science:

• Materials Science
• Environmental Science
• Nanotechnology

Background:

• Harmful gas detection is crucial for environmental and human health protection.
• Development of sensitive, reusable gas sensors is an ongoing challenge.
• Nitrogen-containing gases (N2O, NH3, NO2, NO) pose significant environmental risks.

Purpose of the Study:

• To investigate the adsorption properties and sensing capabilities of monolayer penta-HgO2 for nitrogen-containing toxic gases.
• To explore the potential of penta-HgO2 as a material for highly efficient gas sensors.
• To design and theoretically validate novel resistive and Schottky diode gas sensors.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Adsorption energies, charge transfer, and structural changes were analyzed.
• Electronic structure modifications and work function changes were investigated.

Main Results:

• Penta-HgO2 exhibits chemisorption for NH3, NO2, and NO, and physisorption for N2O.
• Adsorption of NO2 and NO significantly alters the band gap and electrical conductivity of penta-HgO2.
• NO adsorption induces a magnetic moment in the penta-HgO2 substrate.
• A strategy for predicting charge transfer direction and extent was developed.
• Theoretical models for resistive and Schottky diode sensors for NO2 and NO were proposed.

Conclusions:

• Monolayer penta-HgO2 is a promising material for detecting NO2 and NO.
• The proposed resistive and Schottky diode sensors demonstrate high sensitivity and selectivity.
• The study provides valuable insights for discovering new sensing materials and developing advanced gas sensors.