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Published on: August 28, 2018
Monolayer Janus Te2Se-based gas sensor to detect SO2 and NO: a first-principles study
Bao Zhu1, Kai Zheng2, Xianping Chen2
1Faculty of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, Guilin 541004, China. jdbao@guet.edu.cn and Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Optoelectronic Engineering, Chongqing University, 400044 Chongqing, China. yujiab@cqu.edu.cn.
Janus Te2Se monolayer effectively adsorbs sulfur dioxide (SO2) and nitrogen oxides (NOx). This material shows promise for developing highly sensitive and selective gas sensors and reversible capturers for these pollutants.
Area of Science:
- Materials Science
- Computational Chemistry
- Environmental Science
Background:
- Two-dimensional (2D) materials offer unique properties for gas sensing.
- Janus transition metal dichalcogenides (TMDs) exhibit tunable characteristics.
- Investigating Janus Te2Se for gas adsorption is crucial for developing novel sensors.
Purpose of the Study:
- To investigate the adsorption of various gas molecules on the Janus Te2Se monolayer.
- To evaluate the potential of Janus Te2Se as a gas sensor for SO2 and NOx.
- To explore the influence of strain on gas adsorption and the reversibility of the capture process.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to study gas adsorption.
- Non-equilibrium Green's function (NEGF) method was used to calculate current-voltage (I-V) curves.
- Strain engineering was applied to assess its effect on adsorption properties.
Main Results:
- Janus Te2Se demonstrates strong adsorption affinity for SO2 and NOx molecules, with significant charge transfer.
- Adsorption of SO2 and NOx dramatically alters the electronic transport properties (I-V curves) of the Janus Te2Se monolayer.
- Applying strain enhances the sensitivity and selectivity towards SO2 and NO2, and allows for reversible adsorption/desorption.
Conclusions:
- Janus Te2Se is a promising material for developing highly sensitive and selective gas sensors for SO2 and NOx.
- The reversible adsorption capability suggests its potential as a gas capturer.
- Strain engineering can further optimize the performance of Janus Te2Se-based gas sensors.
