Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport
Based on nonequilibrium molecular dynamics (NEMD) and nonequilibrium Green’s function simulations, the interfacial thermal conductance (ITC) of graphene/h-BN in-plane heterostructures with near-interface defects (monovacancy defects, 585 and f5f7 double-vacancy defects) is studied. Compared to prist...
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| Format: | Article |
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MDPI AG
2022-03-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/7/1044 |
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| author | Nana Zhang Baoming Zhou Dongbo Li Dongfeng Qi Yongling Wu Hongyu Zheng Bing Yang |
| author_facet | Nana Zhang Baoming Zhou Dongbo Li Dongfeng Qi Yongling Wu Hongyu Zheng Bing Yang |
| author_sort | Nana Zhang |
| collection | DOAJ |
| description | Based on nonequilibrium molecular dynamics (NEMD) and nonequilibrium Green’s function simulations, the interfacial thermal conductance (ITC) of graphene/h-BN in-plane heterostructures with near-interface defects (monovacancy defects, 585 and f5f7 double-vacancy defects) is studied. Compared to pristine graphene/h-BN, all near-interface defects reduce the ITC of graphene/h-BN. However, differences in defective structures and the wrinkles induced by the defects cause significant discrepancies in heat transfer for defective graphene/h-BN. The stronger phonon scattering and phonon localization caused by the wider cross-section in defects and the larger wrinkles result in the double-vacancy defects having stronger energy hindrance effects than the monovacancy defects. In addition, the approximate cross-sections and wrinkles induced by the 585 and f5f7 double-vacancy defects provide approximate heat hindrance capability. The phonon transmission and vibrational density of states (VDOS) further confirm the above results. The double-vacancy defects in the near-interface region have lower low-frequency phonon transmission and VDOS values than the monovacancy defects, while the 585 and f5f7 double-vacancy defects have similar low-frequency phonon transmission and VDOS values at the near-interface region. This study provides physical insight into the thermal transport mechanisms in graphene/h-BN in-plane heterostructures with near-interface defects and provides design guidelines for related devices. |
| first_indexed | 2024-03-09T11:34:16Z |
| format | Article |
| id | doaj.art-258a2b86d0294ac3a3cf92c1202362cc |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T11:34:16Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-258a2b86d0294ac3a3cf92c1202362cc2023-11-30T23:43:33ZengMDPI AGNanomaterials2079-49912022-03-01127104410.3390/nano12071044Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal TransportNana Zhang0Baoming Zhou1Dongbo Li2Dongfeng Qi3Yongling Wu4Hongyu Zheng5Bing Yang6Centre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, ChinaCentre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, ChinaLaboratory of Advanced Design, Manufacturing & Reliability for MEMS/NEMS/OEDS, School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, ChinaCentre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, ChinaCentre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, ChinaCentre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, ChinaCentre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, ChinaBased on nonequilibrium molecular dynamics (NEMD) and nonequilibrium Green’s function simulations, the interfacial thermal conductance (ITC) of graphene/h-BN in-plane heterostructures with near-interface defects (monovacancy defects, 585 and f5f7 double-vacancy defects) is studied. Compared to pristine graphene/h-BN, all near-interface defects reduce the ITC of graphene/h-BN. However, differences in defective structures and the wrinkles induced by the defects cause significant discrepancies in heat transfer for defective graphene/h-BN. The stronger phonon scattering and phonon localization caused by the wider cross-section in defects and the larger wrinkles result in the double-vacancy defects having stronger energy hindrance effects than the monovacancy defects. In addition, the approximate cross-sections and wrinkles induced by the 585 and f5f7 double-vacancy defects provide approximate heat hindrance capability. The phonon transmission and vibrational density of states (VDOS) further confirm the above results. The double-vacancy defects in the near-interface region have lower low-frequency phonon transmission and VDOS values than the monovacancy defects, while the 585 and f5f7 double-vacancy defects have similar low-frequency phonon transmission and VDOS values at the near-interface region. This study provides physical insight into the thermal transport mechanisms in graphene/h-BN in-plane heterostructures with near-interface defects and provides design guidelines for related devices.https://www.mdpi.com/2079-4991/12/7/1044near-interface defectsinterfacial thermal conductancegrapheneH-BN |
| spellingShingle | Nana Zhang Baoming Zhou Dongbo Li Dongfeng Qi Yongling Wu Hongyu Zheng Bing Yang Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport Nanomaterials near-interface defects interfacial thermal conductance graphene H-BN |
| title | Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport |
| title_full | Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport |
| title_fullStr | Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport |
| title_full_unstemmed | Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport |
| title_short | Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport |
| title_sort | near interface defects in graphene h bn in plane heterostructures insights into the interfacial thermal transport |
| topic | near-interface defects interfacial thermal conductance graphene H-BN |
| url | https://www.mdpi.com/2079-4991/12/7/1044 |
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