Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes
The merging of pore designs is a potential strategy for achieving ultra-low lattice thermal conductivity (<i>κ</i>), for which phonon anharmonicity and size effect are indispensable for discovering novel functional materials in thermal applications. In this study, monolayer holey graphyn...
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MDPI AG
2025-04-01
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| Series: | Inorganics |
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| author | Qingchen Li Yujie Zhang Yanlong Liu Yan Gao Baoxia Deng |
| author_facet | Qingchen Li Yujie Zhang Yanlong Liu Yan Gao Baoxia Deng |
| author_sort | Qingchen Li |
| collection | DOAJ |
| description | The merging of pore designs is a potential strategy for achieving ultra-low lattice thermal conductivity (<i>κ</i>), for which phonon anharmonicity and size effect are indispensable for discovering novel functional materials in thermal applications. In this study, monolayer holey graphyne (HGY) and boron nitride holey graphyne (BN-HGY) were examined for their phonon thermal transport properties through first-principles calculation and phonon Boltzmann function. HGY exhibits an intrinsic lattice thermal conductivity (κ) of 38.01 W/mK at room temperature, which exceeds BN-HGY’s 24.30 W/mK but is much lower than 3550 W/mK for BTE graphene. The phonon–phonon scattering behavior of BN-HGY is obviously increased compared to HGY due to the enhancement of anharmonicity, which leads to a shorter phonon lifetime and lower <i>κ</i>. Additionally, at room temperature, the representative mean free path (rMFP) of BN-HGY is substantially higher than that of HGY, and the <i>κ</i> of BN-HGY decreases faster at a larger rMFP (within a unit nm). This work will be constructive to further the application of HGY and BN-HGY as thermal management materials. |
| format | Article |
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| institution | DOAJ |
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| language | English |
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| series | Inorganics |
| spelling | doaj-art-e8dac0bc6e1c4d7ca2fc2b52f8be1a582025-08-20T03:13:45ZengMDPI AGInorganics2304-67402025-04-0113412810.3390/inorganics13040128Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey GraphynesQingchen Li0Yujie Zhang1Yanlong Liu2Yan Gao3Baoxia Deng4Department of Physics, College of Sciences, Shihezi University, Shihezi 832000, ChinaDepartment of Physics, College of Sciences, Shihezi University, Shihezi 832000, ChinaDepartment of Physics, College of Sciences, Shihezi University, Shihezi 832000, ChinaDepartment of Physics, College of Sciences, Shihezi University, Shihezi 832000, ChinaDepartment of Physics, College of Sciences, Shihezi University, Shihezi 832000, ChinaThe merging of pore designs is a potential strategy for achieving ultra-low lattice thermal conductivity (<i>κ</i>), for which phonon anharmonicity and size effect are indispensable for discovering novel functional materials in thermal applications. In this study, monolayer holey graphyne (HGY) and boron nitride holey graphyne (BN-HGY) were examined for their phonon thermal transport properties through first-principles calculation and phonon Boltzmann function. HGY exhibits an intrinsic lattice thermal conductivity (κ) of 38.01 W/mK at room temperature, which exceeds BN-HGY’s 24.30 W/mK but is much lower than 3550 W/mK for BTE graphene. The phonon–phonon scattering behavior of BN-HGY is obviously increased compared to HGY due to the enhancement of anharmonicity, which leads to a shorter phonon lifetime and lower <i>κ</i>. Additionally, at room temperature, the representative mean free path (rMFP) of BN-HGY is substantially higher than that of HGY, and the <i>κ</i> of BN-HGY decreases faster at a larger rMFP (within a unit nm). This work will be constructive to further the application of HGY and BN-HGY as thermal management materials.https://www.mdpi.com/2304-6740/13/4/128HGY and BN-HGYthermal conductivityanharmonicityfirst-principle calculation |
| spellingShingle | Qingchen Li Yujie Zhang Yanlong Liu Yan Gao Baoxia Deng Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes Inorganics HGY and BN-HGY thermal conductivity anharmonicity first-principle calculation |
| title | Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes |
| title_full | Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes |
| title_fullStr | Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes |
| title_full_unstemmed | Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes |
| title_short | Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes |
| title_sort | prediction of thermal transport properties of pristine and bn substituted holey graphynes |
| topic | HGY and BN-HGY thermal conductivity anharmonicity first-principle calculation |
| url | https://www.mdpi.com/2304-6740/13/4/128 |
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