Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study
The development of high-performance gas sensing materials is one of the development trends of new gas sensor technology. In this work, in order to predict the gas-sensitive characteristics of HfSe and its potential as a gas-sensitive material, the interactions of nonmetallic element (O, S, Te) doped HfSe monolayer and small molecules (NH and O) have been studied by first-principles based on density functional theory. The results show that the adsorption of NH and O on pristine HfSe monolayer is weak, and the adsorption strength can be significantly improved by doping O. And O-HfSe is chemical adsorption to O with large adsorption energy and transfer charge, and the band gap of O[sbnd]HfSe disappears after adsorbing O, indicating that the adsorption of O has a significant effect on the electrical properties of the substrate. These mean that O is difficult to recover from the substrate surface, thus preventing O-HfSe from developing into a sensitive material for O detection. After doping S, the charge transfers and adsorption strength to NH are the largest, but it is still small. So, the strain effect on the S-HfSe/NH adsorption system is also studied. The results indicate that the adsorption strength of S-HfSe to NH can be enhanced by stretching S-HfSe along x-axis. After absorbing NH, the conductivity of x-axis strained S-HfSe changes, which suggest its sensitivity. And the predicted recovery times of S-HfSe surfaces with ε=4%, 6% and 8% are 0.027 s, 1.153 s and 102.467 s, respectively, which suggests that the S-HfSe monolayer has the potential to be developed as a sensitive material for NH detection. These adsorption mechanism studies can also serve as a theoretical foundation for the experimental design of gas-sensing materials.
National Key Research and Development Program of China Stem Cell and Translational Research[2018YFE0204600] ; Shenzhen Fundamental Research Program[JCYJ20200109140822796]
|WOS Accession No|
Cited Times [WOS]:0
|Document Type||Journal Article|
|Department||SUSTech Institute of Microelectronics|
1.Harbin Institute of Technology,Harbin,150001,China
2.School of Microelectronics,Southern University of Science and Technology,Shenzhen,518055,China
3.Electronic Components,Technology and Materials,Delft University of Technology,Delft,2628 CD,Netherlands
4.College of Optoelectronic Engineering,Chongqing University,Chongqing,400044,China
5.College of Optoelectronic Engineering,Chongqing University of Posts and Telecommunications,Chongqing,400065,China
6.Department of Microelectronics,Faculty of Electrical Engineering,Mathematics and Computer Science,Delft University of Technology,Delft,2628 CD,Netherlands
|First Author Affilication||SUSTech Institute of Microelectronics|
|Corresponding Author Affilication||SUSTech Institute of Microelectronics|
Yang，Huiru,Li，Junfeng,Shao，Ziyuan,et al. Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study[J]. Surfaces and Interfaces,2022,34.
Yang，Huiru.,Li，Junfeng.,Shao，Ziyuan.,Tan，Chunjian.,Gao，Chenshan.,...&Zhang，Guoqi.(2022).Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study.Surfaces and Interfaces,34.
Yang，Huiru,et al."Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study".Surfaces and Interfaces 34(2022).
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