Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study
In this work, the adsorption and sensing behavior of Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions for H<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>, NO, CO, and C<sub>2</sub>H<sub>4</sub> have been studied based on density func...
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MDPI AG
2023-09-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/18/2510 |
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| author | Tao He Hongcheng Liu Jing Zhang Yuepeng Yang Yuxiao Jiang Ying Zhang Jiaqi Feng Kelin Hu |
| author_facet | Tao He Hongcheng Liu Jing Zhang Yuepeng Yang Yuxiao Jiang Ying Zhang Jiaqi Feng Kelin Hu |
| author_sort | Tao He |
| collection | DOAJ |
| description | In this work, the adsorption and sensing behavior of Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions for H<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>, NO, CO, and C<sub>2</sub>H<sub>4</sub> have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability. |
| first_indexed | 2024-03-10T22:21:52Z |
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| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T22:21:52Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-0deae867a28d4c58aebe5e1cedbf41d62023-11-19T12:13:58ZengMDPI AGNanomaterials2079-49912023-09-011318251010.3390/nano13182510Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT StudyTao He0Hongcheng Liu1Jing Zhang2Yuepeng Yang3Yuxiao Jiang4Ying Zhang5Jiaqi Feng6Kelin Hu7College of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaSchool of Mechanical and Electrical Engineering, University of Electronic Science and Technology of China, Chengdu 611731, ChinaCollege of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Electrical Engineering, Guizhou University, Guiyang 550025, ChinaIn this work, the adsorption and sensing behavior of Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions for H<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>, NO, CO, and C<sub>2</sub>H<sub>4</sub> have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.https://www.mdpi.com/2079-4991/13/18/2510density functional theoryAg-doped MoSe<sub>2</sub>/ZnO heterojunctionsNO detection |
| spellingShingle | Tao He Hongcheng Liu Jing Zhang Yuepeng Yang Yuxiao Jiang Ying Zhang Jiaqi Feng Kelin Hu Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study Nanomaterials density functional theory Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions NO detection |
| title | Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study |
| title_full | Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study |
| title_fullStr | Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study |
| title_full_unstemmed | Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study |
| title_short | Ag-Doped MoSe<sub>2</sub>/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study |
| title_sort | ag doped mose sub 2 sub zno heterojunctions a highly responsive gas sensitive material for selective detection of no based on dft study |
| topic | density functional theory Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions NO detection |
| url | https://www.mdpi.com/2079-4991/13/18/2510 |
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