Tunable gas sensing features of Janus In2STe monolayers: insights from first-principles and multiphysics studies on
Raiyan Al Nahean1, Md Raiyan Firoz1, Manik Bala1,2
1Department of Electrical and Electronic Engineering, Khulna University of Engineering & Technology Khulna-9203 Bangladesh tawabur@eee.kuet.ac.bd.
RSC Advances
|May 4, 2026
Summary
This study reveals Janus In2STe as a highly selective material for detecting sulfur dioxide (SO2) gas. Simulations show its potential for developing advanced, low-power gas sensors with superior performance.
Area of Science:
- Materials Science
- Chemical Engineering
- Nanoscience
Background:
- Metal oxide semiconductor (MOS) sensors are crucial for hazardous gas detection but suffer from low selectivity and high power consumption.
- Developing novel materials is essential to overcome the limitations of current gas sensing technologies.
Purpose of the Study:
- To investigate the gas sensing and adsorption properties of hazardous gases on a Janus In2STe monolayer.
- To evaluate the potential of Janus In2STe for creating selective and low-power gas sensors.
Main Methods:
- First-principles density functional theory (DFT) calculations were employed to analyze gas adsorption.
- COMSOL Multiphysics modeling was used to simulate sensor performance and validate DFT findings.
Main Results:
- Janus In2STe exhibits strong chemisorption for sulfur dioxide (SO2) with the highest adsorption energy (-0.82 eV).
- Simulated sensors demonstrated remarkable chemiresistive sensitivity (93.28 × 10^6%) and a fast recovery time (74 seconds) for SO2.
- The material showed high response (17.62) and sensitivity (0.308 ppm^-1) to SO2 at room temperature, with excellent selectivity in mixed gas environments.
Conclusions:
- Janus In2STe is a promising material for highly selective and low-power SO2 gas detection.
- The findings provide valuable insights for designing next-generation gas sensors and utilizing predictive modeling in material synthesis.
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