期刊
RSC ADVANCES
卷 12, 期 14, 页码 8530-8535出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2ra01249a
关键词
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资金
- National Natural Science Foundation of China [51709150]
- Special Project of Guangdong Province to promote high-quality economic development [GDNRC[2021]56]
In this study, a gas sensor for monitoring the presence of SO2 and Cl-2 based on 2D PbSe material was designed and its feasibility was verified using first principles. The results show that 2D PbSe can effectively adsorb SO2 and Cl-2, and the adsorption affects its electronic structure.
In this paper, we use 2D PbSe to design a gas sensor to monitor the presence of SO2 and Cl-2. We use first principles to verify the feasibility of this material, such as atomic structure, band gap, differential charge density and Bader charge. The results show that 2D PbSe can distinctly adsorb SO2 and Cl-2. Furthermore, the adsorption of SO2 and Cl-2 will affect the electronic structure of 2D PbSe, and some electrons in the PbSe are transferred to gas atoms. The band gap of the system after adsorption is smaller than that of the PbSe before adsorption. The band gap of single layer PbSe decreases by 41.92% after SO2 adsorption and 60.61% after Cl-2 adsorption. The band gap of multi-layer PbSe decreases by 72.97% after SO2 adsorption and 43.24% after Cl-2 adsorption. This shows that single layer PbSe is more sensitive to Cl-2 and multi-layer PbSe is more sensitive to SO2. It provides a potential possibility for designing gas sensors for SO2 and Cl-2 based on 2D PbSe.
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