Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure
Two-dimensional (2D) graphene monolayer has been attached importance because of the fantastic physical properties. In this work, we conduct the atomistic simulations to evaluate the phonon behaviors in isotopically doped graphene with Sierpinski Carpet (SC) fractal structure. The thermal conductivit...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab7e4b |
| _version_ | 1797746390544154624 |
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| author | Dan Han Hongzhao Fan Xinyu Wang Lin Cheng |
| author_facet | Dan Han Hongzhao Fan Xinyu Wang Lin Cheng |
| author_sort | Dan Han |
| collection | DOAJ |
| description | Two-dimensional (2D) graphene monolayer has been attached importance because of the fantastic physical properties. In this work, we conduct the atomistic simulations to evaluate the phonon behaviors in isotopically doped graphene with Sierpinski Carpet (SC) fractal structure. The thermal conductivities ( k ) with different fractal numbers are calculated by molecular dynamics simulation. The relationship between the k and the fractal number from 0 to 8 shows a first decreasing and then stable trend. The maximum reduction ratio of the k in SC fractal structures is 52.37%. Afterwards, we utilize the molecular dynamics simulation, phonon wave packet simulation and lattice dynamics simulation to investigate the phonon density of states (PDOS), energy transmission coefficient (ETC), phonon group velocity and participation ratio (PR) in SC fractal structures. In SC fractal structures, the PDOS increases in the low frequency region and the G-band will soften with the enhanced fractal number. We also observe that the isotopic doping atoms can lead to continuous reflected waves in SC fractal structure regions. Moreover, phonon modes in SC fractal structures possess the lower ETCs, phonon group velocities and PRs in comparison with the pristine graphene monolayer. Therefore, we attribute the lower k in SC fractal structures to the stronger phonon-impurity scattering and the increasing localized phonon modes. |
| first_indexed | 2024-03-12T15:37:08Z |
| format | Article |
| id | doaj.art-3b8efc24d72d40f3a189e85d3d5fa1dd |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:37:08Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
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| series | Materials Research Express |
| spelling | doaj.art-3b8efc24d72d40f3a189e85d3d5fa1dd2023-08-09T16:10:12ZengIOP PublishingMaterials Research Express2053-15912020-01-017303502010.1088/2053-1591/ab7e4bAtomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structureDan Han0Hongzhao Fan1Xinyu Wang2https://orcid.org/0000-0003-4143-334XLin Cheng3Institute of Thermal Science and Technology, Shandong University , Jinan 250061, Shandong Province, People’s Republic of ChinaInstitute of Thermal Science and Technology, Shandong University , Jinan 250061, Shandong Province, People’s Republic of ChinaInstitute of Thermal Science and Technology, Shandong University , Jinan 250061, Shandong Province, People’s Republic of ChinaShandong Institute of Advanced Technology, Jinan 250100, Shandong Province, People’s Republic of ChinaTwo-dimensional (2D) graphene monolayer has been attached importance because of the fantastic physical properties. In this work, we conduct the atomistic simulations to evaluate the phonon behaviors in isotopically doped graphene with Sierpinski Carpet (SC) fractal structure. The thermal conductivities ( k ) with different fractal numbers are calculated by molecular dynamics simulation. The relationship between the k and the fractal number from 0 to 8 shows a first decreasing and then stable trend. The maximum reduction ratio of the k in SC fractal structures is 52.37%. Afterwards, we utilize the molecular dynamics simulation, phonon wave packet simulation and lattice dynamics simulation to investigate the phonon density of states (PDOS), energy transmission coefficient (ETC), phonon group velocity and participation ratio (PR) in SC fractal structures. In SC fractal structures, the PDOS increases in the low frequency region and the G-band will soften with the enhanced fractal number. We also observe that the isotopic doping atoms can lead to continuous reflected waves in SC fractal structure regions. Moreover, phonon modes in SC fractal structures possess the lower ETCs, phonon group velocities and PRs in comparison with the pristine graphene monolayer. Therefore, we attribute the lower k in SC fractal structures to the stronger phonon-impurity scattering and the increasing localized phonon modes.https://doi.org/10.1088/2053-1591/ab7e4bisotopic dopinggraphene monolayerSierpinski Carpet fractal structurephonon behaviorsatomistic simulations |
| spellingShingle | Dan Han Hongzhao Fan Xinyu Wang Lin Cheng Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure Materials Research Express isotopic doping graphene monolayer Sierpinski Carpet fractal structure phonon behaviors atomistic simulations |
| title | Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure |
| title_full | Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure |
| title_fullStr | Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure |
| title_full_unstemmed | Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure |
| title_short | Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure |
| title_sort | atomistic simulations of phonon behaviors in isotopically doped graphene with sierpinski carpet fractal structure |
| topic | isotopic doping graphene monolayer Sierpinski Carpet fractal structure phonon behaviors atomistic simulations |
| url | https://doi.org/10.1088/2053-1591/ab7e4b |
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