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Updated: Aug 15, 2026
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Strain-Modulated CO and HCHO Sensing Property of Pd-Doped HfSSe Monolayer Using First-Principles Simulations
1School of Mechanical and Electrical Engineering, Jining University, Qufu 273155, China.
ACS Omega
|August 14, 2026
Summary
Palladium-doped Janus HfSSe monolayers show enhanced CO and HCHO adsorption for gas sensing. This material exhibits tunable bandgaps and charge transfer, making it suitable for repeated toxic gas detection.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanoscience
Background:
- Janus HfSSe monolayers are 2D materials with potential applications in electronics and sensors.
- Gas sensing technologies are crucial for environmental monitoring and industrial safety.
Purpose of the Study:
- To investigate the adsorption properties of pristine and Palladium (Pd)-doped Janus HfSSe monolayers for carbon monoxide (CO) and formaldehyde (HCHO).
- To evaluate the potential of Pd-HfSSe as a chemiresistive gas sensor material.
Main Methods:
- First-principles calculations were employed to systematically study adsorption behaviors.
- Adsorption energies, bandgap variations, and charge transfer were analyzed.
- The effect of strain on sensing characteristics was investigated.
Main Results:
- Pd doping significantly enhances CO and HCHO adsorption on HfSSe monolayers.
- Pd-HfSSe exhibits substantial bandgap variations upon CO and HCHO adsorption, indicating sensing potential.
- Moderate recovery times suggest suitability for repeated sensing cycles.
- Strain engineering, particularly compressive strain, effectively tunes the bandgap and charge transfer.
Conclusions:
- Pd-doped Janus HfSSe monolayers demonstrate superior adsorption capabilities for CO and HCHO compared to pristine monolayers.
- The Pd-HfSSe monolayer shows promise as a chemiresistive gas sensor material due to its significant bandgap changes and tunable properties.
- These findings offer valuable insights for developing advanced Janus HfSSe-based sensors for toxic gas detection and environmental monitoring.
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