{"title":"周期性掺氮石墨烯中的相干和非相干声子输运","authors":"Xin Li, Yingguang Liu, Hengxuan Li","doi":"10.1063/5.0174005","DOIUrl":null,"url":null,"abstract":"Nitrogen-doped graphene materials hold significant promise for diverse applications owing to their exceptional electrical properties and the tunability of thermal conductivity. Therefore, the non-equilibrium molecular dynamics simulations were used to explore the phonon transport properties of nitrogen-doped graphene nanoribbons. The findings indicate that periodic doping with a small quantity of nitrogen atoms can induce coherent phonon transport, thereby resulting in a substantial reduction in thermal conductivity. Our analysis delves into various phonon and energy transport parameters, including the phonon dispersion relation, group velocity, state density, participation rate, and spectral heat flow. Through this examination, we have elucidated the coexistence and transformation mechanisms of both coherent and incoherent phonon transport under different conditions. Furthermore, our findings revealed a notable trend: once the concentration of nitrogen atoms in the doped atomic layer reaches 37.5%, the reduction in thermal conductivity attains its maximum effectiveness. Beyond this concentration, further increases in the nitrogen atom concentration result in diminishing returns, rendering the reduction in thermal conductivity ineffective.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"14 1","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Coherent and incoherent phonon transport in periodic nitrogen-doped graphene\",\"authors\":\"Xin Li, Yingguang Liu, Hengxuan Li\",\"doi\":\"10.1063/5.0174005\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Nitrogen-doped graphene materials hold significant promise for diverse applications owing to their exceptional electrical properties and the tunability of thermal conductivity. Therefore, the non-equilibrium molecular dynamics simulations were used to explore the phonon transport properties of nitrogen-doped graphene nanoribbons. The findings indicate that periodic doping with a small quantity of nitrogen atoms can induce coherent phonon transport, thereby resulting in a substantial reduction in thermal conductivity. Our analysis delves into various phonon and energy transport parameters, including the phonon dispersion relation, group velocity, state density, participation rate, and spectral heat flow. Through this examination, we have elucidated the coexistence and transformation mechanisms of both coherent and incoherent phonon transport under different conditions. Furthermore, our findings revealed a notable trend: once the concentration of nitrogen atoms in the doped atomic layer reaches 37.5%, the reduction in thermal conductivity attains its maximum effectiveness. Beyond this concentration, further increases in the nitrogen atom concentration result in diminishing returns, rendering the reduction in thermal conductivity ineffective.\",\"PeriodicalId\":15088,\"journal\":{\"name\":\"Journal of Applied Physics\",\"volume\":\"14 1\",\"pages\":\"\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2023-12-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0174005\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1063/5.0174005","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
Coherent and incoherent phonon transport in periodic nitrogen-doped graphene
Nitrogen-doped graphene materials hold significant promise for diverse applications owing to their exceptional electrical properties and the tunability of thermal conductivity. Therefore, the non-equilibrium molecular dynamics simulations were used to explore the phonon transport properties of nitrogen-doped graphene nanoribbons. The findings indicate that periodic doping with a small quantity of nitrogen atoms can induce coherent phonon transport, thereby resulting in a substantial reduction in thermal conductivity. Our analysis delves into various phonon and energy transport parameters, including the phonon dispersion relation, group velocity, state density, participation rate, and spectral heat flow. Through this examination, we have elucidated the coexistence and transformation mechanisms of both coherent and incoherent phonon transport under different conditions. Furthermore, our findings revealed a notable trend: once the concentration of nitrogen atoms in the doped atomic layer reaches 37.5%, the reduction in thermal conductivity attains its maximum effectiveness. Beyond this concentration, further increases in the nitrogen atom concentration result in diminishing returns, rendering the reduction in thermal conductivity ineffective.
期刊介绍:
The Journal of Applied Physics (JAP) is an influential international journal publishing significant new experimental and theoretical results of applied physics research.
Topics covered in JAP are diverse and reflect the most current applied physics research, including:
Dielectrics, ferroelectrics, and multiferroics-
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Emerging, interdisciplinary, and other fields of applied physics-
Magnetism, spintronics, and superconductivity-
Organic-Inorganic systems, including organic electronics-
Photonics, plasmonics, photovoltaics, lasers, optical materials, and phenomena-
Physics of devices and sensors-
Physics of materials, including electrical, thermal, mechanical and other properties-
Physics of matter under extreme conditions-
Physics of nanoscale and low-dimensional systems, including atomic and quantum phenomena-
Physics of semiconductors-
Soft matter, fluids, and biophysics-
Thin films, interfaces, and surfaces