Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery
This paper based on the first-principles simulations sheds light on the chalcogenide-defected behavior of the Janus SnSSe monolayer and the sensing property of the defected-SnSSe monolayer upon three typical thermal runaway fault gases, namely H2, CO and C2H2. Results indicate that the Se-vacancy is...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-11-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422015204 |
| _version_ | 1828164889808470016 |
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| author | Xiaoping Jiang Dan Wu Hao Cui Kang Yan Xu He Xing Shen Lai Chen Yuefeng Su Feng Wu |
| author_facet | Xiaoping Jiang Dan Wu Hao Cui Kang Yan Xu He Xing Shen Lai Chen Yuefeng Su Feng Wu |
| author_sort | Xiaoping Jiang |
| collection | DOAJ |
| description | This paper based on the first-principles simulations sheds light on the chalcogenide-defected behavior of the Janus SnSSe monolayer and the sensing property of the defected-SnSSe monolayer upon three typical thermal runaway fault gases, namely H2, CO and C2H2. Results indicate that the Se-vacancy is more likely to be formed in a SnSSe monolayer, and the Se–SnSSe monolayer performs physisorption, with adsorption energies of −0.14, −0.61 and −0.37 eV for three systems, and electron-donating property, contributing 0.047, 0.087 and 0.070 e to such three gases. The band structure and work function analyses reveal the desirable potential of Se–SnSSe monolayer as a resistance-type or WF-based sensor for CO detection. Also, the recovery property is analyzed to consider the reusability of such sensing material. Besides, the applied biaxial strains reveal that Se–SnSSe monolayer performs high and tunable sensitivity for these gas species, especially for H2 and C2H2 detections. This work paves the way to explore SnSSe-based material for gas sensing application in many typical fields involving H2, CO and C2H2 detection, which is also guidable to explore the sensing potential of many other Janus 2D materials. |
| first_indexed | 2024-04-12T01:34:23Z |
| format | Article |
| id | doaj.art-c2566773861741c3bc9aedc177bef145 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-12T01:34:23Z |
| publishDate | 2022-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-c2566773861741c3bc9aedc177bef1452022-12-22T03:53:23ZengElsevierJournal of Materials Research and Technology2238-78542022-11-012111101119Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion batteryXiaoping Jiang0Dan Wu1Hao Cui2Kang Yan3Xu He4Xing Shen5Lai Chen6Yuefeng Su7Feng Wu8School of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, ChinaBeijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, ChinaCollege of Artificial Intelligence, Southwest University, Chongqing 400715, China; Corresponding author.School of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, ChinaSchool of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, ChinaSchool of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, ChinaSchool of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, China; Corresponding author.School of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, China; Corresponding author.School of Materials Science and Engineering, Beijing Key Laboratory of Environmental Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; Beijing Institute of Technology Chongqing Innovation Center, Chongqing 401120, ChinaThis paper based on the first-principles simulations sheds light on the chalcogenide-defected behavior of the Janus SnSSe monolayer and the sensing property of the defected-SnSSe monolayer upon three typical thermal runaway fault gases, namely H2, CO and C2H2. Results indicate that the Se-vacancy is more likely to be formed in a SnSSe monolayer, and the Se–SnSSe monolayer performs physisorption, with adsorption energies of −0.14, −0.61 and −0.37 eV for three systems, and electron-donating property, contributing 0.047, 0.087 and 0.070 e to such three gases. The band structure and work function analyses reveal the desirable potential of Se–SnSSe monolayer as a resistance-type or WF-based sensor for CO detection. Also, the recovery property is analyzed to consider the reusability of such sensing material. Besides, the applied biaxial strains reveal that Se–SnSSe monolayer performs high and tunable sensitivity for these gas species, especially for H2 and C2H2 detections. This work paves the way to explore SnSSe-based material for gas sensing application in many typical fields involving H2, CO and C2H2 detection, which is also guidable to explore the sensing potential of many other Janus 2D materials.http://www.sciencedirect.com/science/article/pii/S2238785422015204Se–SnSSe monolayerLi-ion batteryThermal runawayGas sensing |
| spellingShingle | Xiaoping Jiang Dan Wu Hao Cui Kang Yan Xu He Xing Shen Lai Chen Yuefeng Su Feng Wu Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery Journal of Materials Research and Technology Se–SnSSe monolayer Li-ion battery Thermal runaway Gas sensing |
| title | Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery |
| title_full | Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery |
| title_fullStr | Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery |
| title_full_unstemmed | Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery |
| title_short | Favorable and strain-tunable sensing property of chalcogenide-defected Janus SnSSe monolayer towards thermal runaway fault gases in a lithium-ion battery |
| title_sort | favorable and strain tunable sensing property of chalcogenide defected janus snsse monolayer towards thermal runaway fault gases in a lithium ion battery |
| topic | Se–SnSSe monolayer Li-ion battery Thermal runaway Gas sensing |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422015204 |
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