Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure
Van der Waals ZnO/MoS2 heterostructure has been experimentally demonstrated as one of the potential candidates for photocatalyst, however, the charge carrier dynamics upon photoexcitation still remains unclear. By using nonadiabatic molecular dynamics simulations, we mainly focus on the influences o...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-10-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723007416 |
| _version_ | 1797660533634105344 |
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| author | Shuhong Ma Ningxin Liu Zheng Li Chaochao Qin Zhaoyong Jiao |
| author_facet | Shuhong Ma Ningxin Liu Zheng Li Chaochao Qin Zhaoyong Jiao |
| author_sort | Shuhong Ma |
| collection | DOAJ |
| description | Van der Waals ZnO/MoS2 heterostructure has been experimentally demonstrated as one of the potential candidates for photocatalyst, however, the charge carrier dynamics upon photoexcitation still remains unclear. By using nonadiabatic molecular dynamics simulations, we mainly focus on the influences of interfacial point defects on photogenerated charge separation in the ZnO/MoS2. The results reveal that oxygen vacancy in ZnO layer can induce a higher hole transfer efficiency compared to the pristine ZnO/MoS2, which attributes to the enhanced nonadiabatic coupling, originating from an out-of-plane vibration mode of S atoms, a decreased energy gap for intralayer hole transfer and stronger energy state oscillation. Alternatively, S vacancy in MoS2 introducing additional energy states in the band gap of ZnO/MoS2, serves as charge carrier recombination channels, and significantly reduces charge carrier lifetime, while doping O atom in S vacancy can compensate this effect. This study provides helpful guidance to design functional devices for solar energy photovoltaic conversion, based on two-dimensional ZnO/MoS2 heterostructures. |
| first_indexed | 2024-03-11T18:31:16Z |
| format | Article |
| id | doaj.art-bdf7773d031748d5894ec0e75e16058b |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-11T18:31:16Z |
| publishDate | 2023-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-bdf7773d031748d5894ec0e75e16058b2023-10-13T11:04:11ZengElsevierResults in Physics2211-37972023-10-0153106948Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructureShuhong Ma0Ningxin Liu1Zheng Li2Chaochao Qin3Zhaoyong Jiao4School of Physics, Henan Normal University, Xinxiang, Henan 453007, PR ChinaSchool of Physics, Henan Normal University, Xinxiang, Henan 453007, PR ChinaSchool of Physics, Henan Normal University, Xinxiang, Henan 453007, PR ChinaCorresponding authors.; School of Physics, Henan Normal University, Xinxiang, Henan 453007, PR ChinaCorresponding authors.; School of Physics, Henan Normal University, Xinxiang, Henan 453007, PR ChinaVan der Waals ZnO/MoS2 heterostructure has been experimentally demonstrated as one of the potential candidates for photocatalyst, however, the charge carrier dynamics upon photoexcitation still remains unclear. By using nonadiabatic molecular dynamics simulations, we mainly focus on the influences of interfacial point defects on photogenerated charge separation in the ZnO/MoS2. The results reveal that oxygen vacancy in ZnO layer can induce a higher hole transfer efficiency compared to the pristine ZnO/MoS2, which attributes to the enhanced nonadiabatic coupling, originating from an out-of-plane vibration mode of S atoms, a decreased energy gap for intralayer hole transfer and stronger energy state oscillation. Alternatively, S vacancy in MoS2 introducing additional energy states in the band gap of ZnO/MoS2, serves as charge carrier recombination channels, and significantly reduces charge carrier lifetime, while doping O atom in S vacancy can compensate this effect. This study provides helpful guidance to design functional devices for solar energy photovoltaic conversion, based on two-dimensional ZnO/MoS2 heterostructures.http://www.sciencedirect.com/science/article/pii/S2211379723007416ZnO/MoS2 vdW heterostructureCharge transfer dynamicsDefective interfaceCarrier lifetimeNonadiabatic coupling |
| spellingShingle | Shuhong Ma Ningxin Liu Zheng Li Chaochao Qin Zhaoyong Jiao Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure Results in Physics ZnO/MoS2 vdW heterostructure Charge transfer dynamics Defective interface Carrier lifetime Nonadiabatic coupling |
| title | Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure |
| title_full | Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure |
| title_fullStr | Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure |
| title_full_unstemmed | Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure |
| title_short | Defect-regulated charge carrier dynamics in two-dimensional ZnO/MoS2 heterostructure |
| title_sort | defect regulated charge carrier dynamics in two dimensional zno mos2 heterostructure |
| topic | ZnO/MoS2 vdW heterostructure Charge transfer dynamics Defective interface Carrier lifetime Nonadiabatic coupling |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723007416 |
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