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Strong reduction of thermal conductivity of WSe2with introduction of atomic defects
Wang, Bowen; Yan, Xuefei; Yan, Hejin; Cai, Yongqing
2022-04-20
Source PublicationNanotechnology
ISSN0957-4484
Volume33Issue:27Pages:275706
Abstract

The thermal conductivities of pristine and defective single-layer tungsten diselenide (WSe2) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe2increases dramatically with size below a characteristic of ~5 nm and levels off for broader samples and reaches a constant value of ~2 W/mK. By introducing atomic vacancies, we discovered that the thermal conductivity of WSe2is significantly reduced. In particular, the W vacancy has a greater impact on thermal conductivity reduction than Se vacancies: the thermal conductivity of pristine WSe2is reduced by ~60% and ~70% with the adding of ~1% of Se and W vacancies, respectively. The reduction of thermal conductivity is found to be related to the decrease of mean free path (MFP) of phonons in the defective WSe2. The MFP of WSe2decreases from ~4.2 nm for perfect WSe2to ~2.2 nm with the addition of 0.9% Se vacancies. More sophisticated types of point defects, such as vacancy clusters and anti-site defects, are explored in addition to single vacancies and are found to dramatically renormalize the phonons. The reconstruction of the bonds leads to localized phonons in the forbidden gap in the phonon density of states which leads to a drop in thermal conduction. This work demonstrates the influence of different defects on the thermal conductivity of single-layer WSe2, providing insight into the process of defect-induced phonon transport as well as ways to improve heat dissipation in WSe2-based electronic devices.

KeywordAtomic Defects Molecular Dynamics Phonon Single-layer Wse2 Thermal Conductivity
DOI10.1088/1361-6528/ac622d
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000783986500001
PublisherIOP Publishing LtdTEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
Scopus ID2-s2.0-85128800811
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Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing
AffiliationInstitute of Applied Physics and Materials Engineering, University of Macau, Macau, China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Wang, Bowen,Yan, Xuefei,Yan, Hejin,et al. Strong reduction of thermal conductivity of WSe2with introduction of atomic defects[J]. Nanotechnology, 2022, 33(27), 275706.
APA Wang, Bowen., Yan, Xuefei., Yan, Hejin., & Cai, Yongqing (2022). Strong reduction of thermal conductivity of WSe2with introduction of atomic defects. Nanotechnology, 33(27), 275706.
MLA Wang, Bowen,et al."Strong reduction of thermal conductivity of WSe2with introduction of atomic defects".Nanotechnology 33.27(2022):275706.
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