Gas adsorption performance of Ta doped MoSe2 based on first principles
In this paper, the effect of Ta doping on the gas sensitivity of two-dimensional MoSe2 is studied by first-principles calculation, it is found that Ta atoms can be stably doped in Se vacancies on two-dimensional MoSe2 supercells. The adsorption properties of four toxic gases CO, H2S, SO2 and HCN on...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-11-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722005927 |
| _version_ | 1811250734653505536 |
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| author | Benquan Liang Wei Li Qingyin Ren Chen Zhu Jinze Li |
| author_facet | Benquan Liang Wei Li Qingyin Ren Chen Zhu Jinze Li |
| author_sort | Benquan Liang |
| collection | DOAJ |
| description | In this paper, the effect of Ta doping on the gas sensitivity of two-dimensional MoSe2 is studied by first-principles calculation, it is found that Ta atoms can be stably doped in Se vacancies on two-dimensional MoSe2 supercells. The adsorption properties of four toxic gases CO, H2S, SO2 and HCN on Ta doped MoSe2 were also studied. Four initial adsorption sites were selected before and after doping to explore the best adsorption sites for the four gases. The adsorption energy, transfer charge, adsorption distance, recovery time and other parameters were calculated and the adsorption type and sensitive gas were determined. The results show that Ta doping improves the adsorption capacity of two-dimensional MoSe2 to gas molecules, the electron interaction between gas molecules and substrate surface is enhanced. Thus, the gas sensitivity of two-dimensional MoSe2 is improved. |
| first_indexed | 2024-04-12T16:09:04Z |
| format | Article |
| id | doaj.art-848df60bb62f445fbc7503cbb55b8ac7 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-12T16:09:04Z |
| publishDate | 2022-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-848df60bb62f445fbc7503cbb55b8ac72022-12-22T03:25:58ZengElsevierResults in Physics2211-37972022-11-0142105978Gas adsorption performance of Ta doped MoSe2 based on first principlesBenquan Liang0Wei Li1Qingyin Ren2Chen Zhu3Jinze Li4College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, ChinaCollege of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, China; Corresponding author at: College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China.College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, ChinaCollege of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, ChinaCollege of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China; Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, ChinaIn this paper, the effect of Ta doping on the gas sensitivity of two-dimensional MoSe2 is studied by first-principles calculation, it is found that Ta atoms can be stably doped in Se vacancies on two-dimensional MoSe2 supercells. The adsorption properties of four toxic gases CO, H2S, SO2 and HCN on Ta doped MoSe2 were also studied. Four initial adsorption sites were selected before and after doping to explore the best adsorption sites for the four gases. The adsorption energy, transfer charge, adsorption distance, recovery time and other parameters were calculated and the adsorption type and sensitive gas were determined. The results show that Ta doping improves the adsorption capacity of two-dimensional MoSe2 to gas molecules, the electron interaction between gas molecules and substrate surface is enhanced. Thus, the gas sensitivity of two-dimensional MoSe2 is improved.http://www.sciencedirect.com/science/article/pii/S2211379722005927DopingTwo-dimensional MoSe2First-principles calculationGas sensitive performance |
| spellingShingle | Benquan Liang Wei Li Qingyin Ren Chen Zhu Jinze Li Gas adsorption performance of Ta doped MoSe2 based on first principles Results in Physics Doping Two-dimensional MoSe2 First-principles calculation Gas sensitive performance |
| title | Gas adsorption performance of Ta doped MoSe2 based on first principles |
| title_full | Gas adsorption performance of Ta doped MoSe2 based on first principles |
| title_fullStr | Gas adsorption performance of Ta doped MoSe2 based on first principles |
| title_full_unstemmed | Gas adsorption performance of Ta doped MoSe2 based on first principles |
| title_short | Gas adsorption performance of Ta doped MoSe2 based on first principles |
| title_sort | gas adsorption performance of ta doped mose2 based on first principles |
| topic | Doping Two-dimensional MoSe2 First-principles calculation Gas sensitive performance |
| url | http://www.sciencedirect.com/science/article/pii/S2211379722005927 |
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