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ACCEPTED MANUSCRIPT
Phonon transport in vacancy induced defective stanene/hBN van der Waals heterostructure
Mehady Hassan1, Priom Das2, Plabon Paul3, AKM Monjur Morshed4 and Titan C Paul5
Accepted Manuscript online 25 July 2024
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© 2024 IOP Publishing Ltd
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DOI 10.1088/1361-6528/ad6775
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Author e-mailsmonjur_morshed@me.buet.ac.bd
Author affiliations1
Bangladesh University of Engineering and Technology Faculty of Mechanical Engineering, ME Department, BUET, Dhaka, Dhaka District, 1000, BANGLADESH
2 Mechanical Engineering, Bangladesh University of Engineering and Technology Faculty of Mechanical Engineering, EME Building, BUET Dhaka, Dhaka, Dhaka District, 1000, BANGLADESH
3 Mechanical Engineering, Bangladesh University of Engineering and Technology Faculty of Mechanical Engineering, EME Building, BUET, Dhaka, Dhaka, Dhaka Division, 1000, BANGLADESH
4 Mechanical Engineering, Bangladesh University of Engineering and Technology Faculty of Mechanical Engineering, 201 EME Building, BUET, Dhaka, Dhaka, Dhaka Division, 1000, BANGLADESH
5 Mathematical Sciences, University of South Carolina Aiken, PEN 219A, Aiken, SC, Aiken, South Carolina, 29801-6389, UNITED STATES
ORCID iDsMehady Hassan https://orcid.org/0009-0009-2273-798XAKM Monjur Morshed https://orcid.org/0000-0001-7264-6204
Dates
Received 19 March 2024
Revised 16 July 2024
Accepted 25 July 2024
Accepted Manuscript online 25 July 2024
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Method: Double-anonymous
Revisions: 2
Screened for originality? Yes
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10.1088/1361-6528/ad6775
Abstract
In this study, Non-Equilibrium Molecular Dynamics (NEMD) simulation is employed to investigate the phonon thermal conductivity (PTC) of Sn/hBN van der Waals heterostructures with different vacancy-induced defects. We deliberately introduce three types of vacancies in Sn/hBN bilayer point vacancies, bivacancies, and edge vacancies at various concentrations ranging from 0.25% to 2%, to examine their effects on PTC across temperatures from 100K to 600K. The key findings of our work are (i) PTC declines monotonically with increasing vacancy concentration for all types of vacancies, with a maximum reduction of ~62% observed at room temperature compared to its pristine form. (ii) The position of defects has an impact on PTC, with a larger decrease observed when defects are present in the hBN layer and a smaller decrease when defects are in the Sn layer. (iii) The type of vacancy also influences PTC, with point vacancies causing the most substantial reduction, followed by bivacancies, and edge vacancies having the least effect. A 2% defect concentration results in a ~62% decrease in PTC for point vacancies, ~51% for bivacancies, and ~32% for edge vacancies. (iv) Finally, our results indicate that for a given defect concentration, PTC decreases as temperature increases. The impact of temperature on thermal conductivity is less pronounced compared to the effect of vacancies for the defective Sn/hBN bilayer. The presence of vacancies and elevated temperatures enhance phonon-defect and phonon-phonon scattering, leading to changes in the phonon density of states (PDOS) profile and the distribution of phonons across different frequencies of Sn/hBN bilayer, thus affecting its thermal conductivity. This work offers new insights into the thermal behavior of vacancy-filled Sn/hBN heterostructures, suggesting potential pathways for modulating thermal conductivity in bilayer van der Waals heterostructures for applications in thermoelectric, optoelectronics, and nanoelectronics in future.
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10.1088/1361-6528/ad6775
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