Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance
To understand the gas-sensing mechanism of COFs and explore an effective modulation way to regulate their sensing properties, the adsorption and sensing behaviors of NO<sub>2</sub>, NO, SO<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>O, CO<sub>2</...
Sábháilte in:
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2025
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Cuir clib leis
Níl clibeanna ann, Bí ar an gcéad duine le clib a chur leis an taifead seo!
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| _version_ | 1849927630165377024 |
|---|---|
| author | Xuefeng Liang (3838222) |
| author2 | Chengjun Wang (5020916) Ya Xu (612017) Weiqiang Wei (19728558) Zihan Wang (3129810) Lisheng Zhang (268010) Huifang Li (171707) |
| author2_role | author author author author author author |
| author_facet | Xuefeng Liang (3838222) Chengjun Wang (5020916) Ya Xu (612017) Weiqiang Wei (19728558) Zihan Wang (3129810) Lisheng Zhang (268010) Huifang Li (171707) |
| author_role | author |
| dc.creator.none.fl_str_mv | Xuefeng Liang (3838222) Chengjun Wang (5020916) Ya Xu (612017) Weiqiang Wei (19728558) Zihan Wang (3129810) Lisheng Zhang (268010) Huifang Li (171707) |
| dc.date.none.fl_str_mv | 2025-11-25T16:03:52Z |
| dc.identifier.none.fl_str_mv | 10.1021/acssensors.5c01547.s003 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/media/Exploration_of_the_Gas_Adsorption_Selection_Behavior_and_Its_Doping_Regulation_Strategy_of_COFs_for_Improved_Gas-Sensing_Performance/30712598 |
| dc.rights.none.fl_str_mv | CC BY-NC 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biophysics Medicine Biotechnology Developmental Biology Infectious Diseases Plant Biology Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified type doping elevates source leakage current highly promising material electrical resistance dramatically effective modulation way doping regulation strategy also trap electrons 83 × 10 79 × 10 52 × 10 26 × 10 3 </ sub 12 </ sup 10 </ sup fet gas sensor 2 </ sub >- doped tr ∼ 2 n </ upon exposure study provides sensing properties sensing performance sensing mechanism sensing behaviors sensing applications selection behaviors selection behavior principles calculations key role improved gas gas molecules fermi level explored theoretically energy level detailed information 30 ev 178 ev |
| dc.title.none.fl_str_mv | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| dc.type.none.fl_str_mv | Dataset Media info:eu-repo/semantics/publishedVersion dataset |
| description | To understand the gas-sensing mechanism of COFs and explore an effective modulation way to regulate their sensing properties, the adsorption and sensing behaviors of NO<sub>2</sub>, NO, SO<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>O, CO<sub>2</sub>, H<sub>2</sub>S, CO, N<sub>2</sub>, and NH<sub>3</sub> gas molecules on the surface of pristine and n-doped (Na-adsorption) Tr-Th COFs are explored theoretically with first-principles calculations in this work. Attributed to the lowest unoccupied molecular orbital (LUMO) energy level of NO<sub>2</sub>, the adsorption of NO<sub>2</sub> on Tr-Th leads to a larger increase in carrier concentration increment (<i>n</i> = 1.79 × 10<sup>12</sup> to 6.26 × 10<sup>10</sup> cm<sup>–2</sup>) and a greater work function shift (ΔΦ = 0.178 eV) compared to other gases, which suggest that Tr-Th is a highly promising material for NO<sub>2</sub> sensing applications. n-Type doping elevates the Fermi level of COFs, resulting in a greater carrier concentration increment (<i>n</i> = 1.83 × 10<sup>12</sup> cm<sup>–2</sup> ∼ 2.52 × 10<sup>12</sup> cm<sup>–2</sup>) and a larger work function shift (ΔΦ = 0.08 eV ∼ 0.30 eV) upon exposure to NO<sub>2</sub>, NO, SO<sub>2</sub>, or O<sub>2</sub> compared to other gases. It means that apart from NO<sub>2</sub>, NO, SO<sub>2</sub>, and O<sub>2</sub> gases will also trap electrons in <i>n</i>-doped Tr-Th COFs, increase the electrical resistance dramatically, and then quench the source leakage current of the COFs-FET gas sensor. Our study provides more detailed information about the gas-sensing mechanism of COFs and highlights the key role that surface doping strategy plays in regulating the gas adsorption and selection behaviors for its practical gas sensor applications. |
| eu_rights_str_mv | openAccess |
| id | Manara_c47bfa7b6c93c2a1d3b58dc434df4404 |
| identifier_str_mv | 10.1021/acssensors.5c01547.s003 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/30712598 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY-NC 4.0 |
| spelling | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing PerformanceXuefeng Liang (3838222)Chengjun Wang (5020916)Ya Xu (612017)Weiqiang Wei (19728558)Zihan Wang (3129810)Lisheng Zhang (268010)Huifang Li (171707)BiophysicsMedicineBiotechnologyDevelopmental BiologyInfectious DiseasesPlant BiologySpace ScienceChemical Sciences not elsewhere classifiedPhysical Sciences not elsewhere classifiedtype doping elevatessource leakage currenthighly promising materialelectrical resistance dramaticallyeffective modulation waydoping regulation strategyalso trap electrons83 × 1079 × 1052 × 1026 × 103 </ sub12 </ sup10 </ supfet gas sensor2 </ sub>- doped tr∼ 2n </upon exposurestudy providessensing propertiessensing performancesensing mechanismsensing behaviorssensing applicationsselection behaviorsselection behaviorprinciples calculationskey roleimproved gasgas moleculesfermi levelexplored theoreticallyenergy leveldetailed information30 ev178 evTo understand the gas-sensing mechanism of COFs and explore an effective modulation way to regulate their sensing properties, the adsorption and sensing behaviors of NO<sub>2</sub>, NO, SO<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>O, CO<sub>2</sub>, H<sub>2</sub>S, CO, N<sub>2</sub>, and NH<sub>3</sub> gas molecules on the surface of pristine and n-doped (Na-adsorption) Tr-Th COFs are explored theoretically with first-principles calculations in this work. Attributed to the lowest unoccupied molecular orbital (LUMO) energy level of NO<sub>2</sub>, the adsorption of NO<sub>2</sub> on Tr-Th leads to a larger increase in carrier concentration increment (<i>n</i> = 1.79 × 10<sup>12</sup> to 6.26 × 10<sup>10</sup> cm<sup>–2</sup>) and a greater work function shift (ΔΦ = 0.178 eV) compared to other gases, which suggest that Tr-Th is a highly promising material for NO<sub>2</sub> sensing applications. n-Type doping elevates the Fermi level of COFs, resulting in a greater carrier concentration increment (<i>n</i> = 1.83 × 10<sup>12</sup> cm<sup>–2</sup> ∼ 2.52 × 10<sup>12</sup> cm<sup>–2</sup>) and a larger work function shift (ΔΦ = 0.08 eV ∼ 0.30 eV) upon exposure to NO<sub>2</sub>, NO, SO<sub>2</sub>, or O<sub>2</sub> compared to other gases. It means that apart from NO<sub>2</sub>, NO, SO<sub>2</sub>, and O<sub>2</sub> gases will also trap electrons in <i>n</i>-doped Tr-Th COFs, increase the electrical resistance dramatically, and then quench the source leakage current of the COFs-FET gas sensor. Our study provides more detailed information about the gas-sensing mechanism of COFs and highlights the key role that surface doping strategy plays in regulating the gas adsorption and selection behaviors for its practical gas sensor applications.2025-11-25T16:03:52ZDatasetMediainfo:eu-repo/semantics/publishedVersiondataset10.1021/acssensors.5c01547.s003https://figshare.com/articles/media/Exploration_of_the_Gas_Adsorption_Selection_Behavior_and_Its_Doping_Regulation_Strategy_of_COFs_for_Improved_Gas-Sensing_Performance/30712598CC BY-NC 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/307125982025-11-25T16:03:52Z |
| spellingShingle | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance Xuefeng Liang (3838222) Biophysics Medicine Biotechnology Developmental Biology Infectious Diseases Plant Biology Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified type doping elevates source leakage current highly promising material electrical resistance dramatically effective modulation way doping regulation strategy also trap electrons 83 × 10 79 × 10 52 × 10 26 × 10 3 </ sub 12 </ sup 10 </ sup fet gas sensor 2 </ sub >- doped tr ∼ 2 n </ upon exposure study provides sensing properties sensing performance sensing mechanism sensing behaviors sensing applications selection behaviors selection behavior principles calculations key role improved gas gas molecules fermi level explored theoretically energy level detailed information 30 ev 178 ev |
| status_str | publishedVersion |
| title | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| title_full | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| title_fullStr | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| title_full_unstemmed | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| title_short | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| title_sort | Exploration of the Gas Adsorption/Selection Behavior and Its Doping Regulation Strategy of COFs for Improved Gas-Sensing Performance |
| topic | Biophysics Medicine Biotechnology Developmental Biology Infectious Diseases Plant Biology Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified type doping elevates source leakage current highly promising material electrical resistance dramatically effective modulation way doping regulation strategy also trap electrons 83 × 10 79 × 10 52 × 10 26 × 10 3 </ sub 12 </ sup 10 </ sup fet gas sensor 2 </ sub >- doped tr ∼ 2 n </ upon exposure study provides sensing properties sensing performance sensing mechanism sensing behaviors sensing applications selection behaviors selection behavior principles calculations key role improved gas gas molecules fermi level explored theoretically energy level detailed information 30 ev 178 ev |