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Full-spectrum thermal analysis in twisted bilayer graphene

Liu, Wenxiang, Wu, Yongqiang, Hong, Yang, Hou, Bo ORCID:, Zhang, Jingchao and Yue, Yanan 2021. Full-spectrum thermal analysis in twisted bilayer graphene. Physical Chemistry Chemical Physics 23 (35) , pp. 19166-19172. 10.1039/D1CP01715B

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It was recently reported that a magic angle, i.e. 1.1º, exists in twisted bilayer graphene which could lead to intrinsic unconventional superconductivity. Variations of the twisting angle between different graphene layers could lead to altered electronic band structures, which gives the peculiar superconductivity phenomenon. Effects of twisting angles on different properties of bilayer graphene need to be comprehensively investigated in order to fully understand its mechanism. In this work, classical molecular dynamics simulations are performed to calculate the interfacial thermal resistance (R) at twisting angles from 0º to 359º. Due to the symmetric structures of the honeycomb lattice, only angles from 0º to 60º is needed but the full spectrum is explored to generate the complete picture of R with . It was reported the interfacial thermal resistance changes periodically with twisting angle, with the smallest R values at every 60º starting from 0º and the largest values at every 60º starting from 30º. Phonon density of states and radial distribution functions are calculated to explain the predicted results. Effects of temperature and single-direction, bi-direction tensile strains on the calculated interfacial thermal resistance are also studied. Results in this work contribute to the fundamental understanding of the thermal properties in twisted bilayer graphene and provide reasonable guidelines to its applications in thermal management devices.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Physics and Astronomy
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Date of First Compliant Deposit: 2 July 2021
Date of Acceptance: 20 June 2021
Last Modified: 07 Nov 2023 01:40

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