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DFT Study on the Janus ZrSSe Monolayer for Its Potential Application in NO Gas Sensing
Mengyang Zhang1, Jianjun Xia1, Gang Guo2
1Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Laboratory for Quantum Engineering and Micro-Nano Energy Technology, and School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|August 12, 2024
Summary
This study explores the Janus ZrSSe monolayer for detecting air pollutants. It shows high sensitivity and selectivity for nitrogen monoxide (NO) gas detection, indicating potential for advanced gas sensors.
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Industrial growth increases air pollution, driving demand for sensitive gas detectors.
- The Janus ZrSSe monolayer is a novel material with potential gas sensing applications.
Purpose of the Study:
- To investigate the adsorption properties of the Janus ZrSSe monolayer for various gas molecules (CO, CO2, NH3, NO, NO2, O2).
- To evaluate the stability and sensing capabilities of the Janus ZrSSe monolayer for environmental monitoring.
Main Methods:
- First-principles calculations were employed to study gas adsorption.
- Cohesive energy calculations and AIMD simulations confirmed material stability.
- Density of states analysis was used to understand electronic property changes upon adsorption.
Main Results:
- The Janus ZrSSe monolayer demonstrated stability.
- The Se layer showed higher selectivity and sensitivity to gas molecules than the S layer.
- Nitrogen monoxide (NO) exhibited the strongest adsorption, with significant electron transfer and changes in electronic properties.
Conclusions:
- The Janus ZrSSe monolayer shows promise as a highly sensitive and selective detector for nitrogen monoxide (NO).
- Adsorption of NO on the Janus ZrSSe monolayer induces a semiconductor-to-metal transition, enhancing its gas sensing potential.
