Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

Maryam Zarghami Dehaghani; Sajjad Habibzadeh; Omid Farzadian; Konstantinos V Kostas; Mohammad Reza Saeb; Christos Spitas; Amin Hamed Mashhadzadeh

doi:10.1038/s41598-022-12168-7

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

Maryam Zarghami Dehaghani
, Sajjad Habibzadeh
, Omid Farzadian
, Konstantinos V Kostas
, Mohammad Reza Saeb
, Christos Spitas
, Amin Hamed Mashhadzadeh

University of Tehran
Amirkabir University of Technology (Tehran Polytechnic)
Gdańsk University of Technology
Nazarbayev University

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

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Abstract

Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period (l_p) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity (κ_∞) is demonstrated to be dependent on l_p. The κ_∞ of the superlattice, nanoribbons decreased by approximately 96% and 88% compared to that of pristine graphene and graphane, respectively. By modifying the overall length of the developed structure, we identified the ballistic-diffusive transition regime at 120 nm. Further study of the superlattice periods yielded a minimal thermal conductivity value of 144 W m⁻¹ k⁻¹ at l_p = 3.4 nm. This superlattice characteristic is connected to the phonon coherent length, specifically, the length of the turning point at which the wave-like behavior of phonons starts to dominate the particle-like behavior. Our results highlight a roadmap for thermal conductivity value control via appropriate adjustments of the superlattice period.

Original language	English
Article number	7966
Journal	Scientific Reports
Volume	12
Issue number	1
DOIs	https://doi.org/10.1038/s41598-022-12168-7 https://doi.org/10.1038/s41598-022-12168-7
Publication status	Published - Dec 2022

Funding

This work has been funded by the following Nazarbayev University Collaborative Research Projects (C.R.P.s): 1. "Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT)", Grant Award No. 091019CRP2115. 2. "Rapid response fixed astronomical telescope for gamma ray burst observation (RARE)", Grant Award No. 091019CRP2101. The authors are grateful to Dr. Mohammad Reza Saeb for his help in language revision. The authors are grateful to Nazarbayev University Research Computing for providing computational resources for this work. This work has been funded by the following Nazarbayev University Collaborative Research Projects (C.R.P.s): 1. "Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT)", Grant Award No. 091019CRP2115. 2. "Rapid response fixed astronomical telescope for gamma ray burst observation (RARE)", Grant Award No. 091019CRP2101. The authors are grateful to Dr. Mohammad Reza Saeb for his help in language revision. The authors are grateful to Nazarbayev University Research Computing for providing computational resources for this work.

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@article{eb81cfe6b5784989bee6049b87637a6b,

title = "Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study",

abstract = "Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period (lp) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity (κ∞) is demonstrated to be dependent on lp. The κ∞ of the superlattice, nanoribbons decreased by approximately 96\% and 88\% compared to that of pristine graphene and graphane, respectively. By modifying the overall length of the developed structure, we identified the ballistic-diffusive transition regime at 120 nm. Further study of the superlattice periods yielded a minimal thermal conductivity value of 144 W m−1 k−1 at lp = 3.4 nm. This superlattice characteristic is connected to the phonon coherent length, specifically, the length of the turning point at which the wave-like behavior of phonons starts to dominate the particle-like behavior. Our results highlight a roadmap for thermal conductivity value control via appropriate adjustments of the superlattice period.",

author = "Dehaghani, \{Maryam Zarghami\} and Sajjad Habibzadeh and Omid Farzadian and Kostas, \{Konstantinos V\} and Saeb, \{Mohammad Reza\} and Christos Spitas and Mashhadzadeh, \{Amin Hamed\}",

note = "Funding Information: This work has been funded by the following Nazarbayev University Collaborative Research Projects (C.R.P.s): 1. {"}Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT){"}, Grant Award No. 091019CRP2115. 2. {"}Rapid response fixed astronomical telescope for gamma ray burst observation (RARE){"}, Grant Award No. 091019CRP2101. The authors are grateful to Dr. Mohammad Reza Saeb for his help in language revision. The authors are grateful to Nazarbayev University Research Computing for providing computational resources for this work. Funding Information: This work has been funded by the following Nazarbayev University Collaborative Research Projects (C.R.P.s): 1. {"}Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT){"}, Grant Award No. 091019CRP2115. 2. {"}Rapid response fixed astronomical telescope for gamma ray burst observation (RARE){"}, Grant Award No. 091019CRP2101. The authors are grateful to Dr. Mohammad Reza Saeb for his help in language revision. The authors are grateful to Nazarbayev University Research Computing for providing computational resources for this work. Publisher Copyright: {\textcopyright} 2022, The Author(s).",

year = "2022",

month = dec,

doi = "10.1038/s41598-022-12168-7",

language = "English",

volume = "12",

journal = "Scientific Reports",

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T1 - Heat transfer through hydrogenated graphene superlattice nanoribbons

T2 - a computational study

AU - Dehaghani, Maryam Zarghami

AU - Habibzadeh, Sajjad

AU - Farzadian, Omid

AU - Kostas, Konstantinos V

AU - Saeb, Mohammad Reza

AU - Spitas, Christos

AU - Mashhadzadeh, Amin Hamed

N1 - Funding Information: This work has been funded by the following Nazarbayev University Collaborative Research Projects (C.R.P.s): 1. "Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT)", Grant Award No. 091019CRP2115. 2. "Rapid response fixed astronomical telescope for gamma ray burst observation (RARE)", Grant Award No. 091019CRP2101. The authors are grateful to Dr. Mohammad Reza Saeb for his help in language revision. The authors are grateful to Nazarbayev University Research Computing for providing computational resources for this work. Funding Information: This work has been funded by the following Nazarbayev University Collaborative Research Projects (C.R.P.s): 1. "Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT)", Grant Award No. 091019CRP2115. 2. "Rapid response fixed astronomical telescope for gamma ray burst observation (RARE)", Grant Award No. 091019CRP2101. The authors are grateful to Dr. Mohammad Reza Saeb for his help in language revision. The authors are grateful to Nazarbayev University Research Computing for providing computational resources for this work. Publisher Copyright: © 2022, The Author(s).

PY - 2022/12

Y1 - 2022/12

N2 - Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period (lp) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity (κ∞) is demonstrated to be dependent on lp. The κ∞ of the superlattice, nanoribbons decreased by approximately 96% and 88% compared to that of pristine graphene and graphane, respectively. By modifying the overall length of the developed structure, we identified the ballistic-diffusive transition regime at 120 nm. Further study of the superlattice periods yielded a minimal thermal conductivity value of 144 W m−1 k−1 at lp = 3.4 nm. This superlattice characteristic is connected to the phonon coherent length, specifically, the length of the turning point at which the wave-like behavior of phonons starts to dominate the particle-like behavior. Our results highlight a roadmap for thermal conductivity value control via appropriate adjustments of the superlattice period.

AB - Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period (lp) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity (κ∞) is demonstrated to be dependent on lp. The κ∞ of the superlattice, nanoribbons decreased by approximately 96% and 88% compared to that of pristine graphene and graphane, respectively. By modifying the overall length of the developed structure, we identified the ballistic-diffusive transition regime at 120 nm. Further study of the superlattice periods yielded a minimal thermal conductivity value of 144 W m−1 k−1 at lp = 3.4 nm. This superlattice characteristic is connected to the phonon coherent length, specifically, the length of the turning point at which the wave-like behavior of phonons starts to dominate the particle-like behavior. Our results highlight a roadmap for thermal conductivity value control via appropriate adjustments of the superlattice period.

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UR - https://www.scopus.com/pages/publications/85130058404#tab=citedBy

U2 - 10.1038/s41598-022-12168-7

DO - 10.1038/s41598-022-12168-7

M3 - Article

C2 - 35562417

AN - SCOPUS:85130058404

SN - 2045-2322

VL - 12

JO - Scientific Reports

JF - Scientific Reports

IS - 1

M1 - 7966

ER -

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

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