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Article: Effect of biaxial strain on thermal transport in WS2 monolayer from first principles calculations

TitleEffect of biaxial strain on thermal transport in WS2 monolayer from first principles calculations
Authors
KeywordsBiaxial strain
WS2 monolayer
Lattice thermal conductivity
Phonon behaviors
First principles calculations
Issue Date2020
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/physe
Citation
Physica E: Low-Dimensional Systems and Nanostructures, 2020, v. 124, p. article no. 114312 How to Cite?
AbstractRecently, tungsten disulfide (WS2) monolayer has emerged as a two-dimensional material due to its outstanding physical properties. In this work, the thermal transports in strained WS2 monolayer are studied systematically by combining the first principles calculations and the Boltzmann transport equation. It can be found that the lattice thermal conductivity (k) decreases from 262.78 to 190.66 W m−1 K−1 for biaxial tensile strain (from 0% to 8%) and from 262.78 to 217.40 W m−1 K−1 for biaxial compressive strain (from 0% to −4%), respectively. The softened transverse/longitudinal acoustic phonon mode and the stiffened flexural acoustic phonon mode in strained WS2 monolayer change the phonon group velocities. We attribute the reduction of k in tensilely strained WS2 monolayer to the declining phonon group velocity, heat capacity and phonon lifetime of acoustic phonon modes. The comprehensive competition among the increasing phonon group velocity, heat capacity and the decreasing phonon lifetime suppresses the lattice thermal conductivity of compressively strained WS2 monolayer. Furthermore, the increasing phase space proves that the enhancing anharmonic phonon scattering, which results in the suppression of the k in tensilely strained WS2 monolayer. Additionally, the critical phonon mean free path (MFP) under different biaxial strain levels is calculated to demonstrate the contribution of the phonons with different MFPs to the total k of WS2 monolayer. This work provides a phonon behavior analysis of the thermal conduction in WS2 monolayer and paves the path for potential applications of WS2-based devices.
Persistent Identifierhttp://hdl.handle.net/10722/300670
ISSN
2023 Impact Factor: 2.9
2023 SCImago Journal Rankings: 0.529
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorHan, D-
dc.contributor.authorSun, H-
dc.contributor.authorDing, W-
dc.contributor.authorChen, Y-
dc.contributor.authorWang, X-
dc.contributor.authorCheng, L-
dc.date.accessioned2021-06-18T14:55:18Z-
dc.date.available2021-06-18T14:55:18Z-
dc.date.issued2020-
dc.identifier.citationPhysica E: Low-Dimensional Systems and Nanostructures, 2020, v. 124, p. article no. 114312-
dc.identifier.issn1386-9477-
dc.identifier.urihttp://hdl.handle.net/10722/300670-
dc.description.abstractRecently, tungsten disulfide (WS2) monolayer has emerged as a two-dimensional material due to its outstanding physical properties. In this work, the thermal transports in strained WS2 monolayer are studied systematically by combining the first principles calculations and the Boltzmann transport equation. It can be found that the lattice thermal conductivity (k) decreases from 262.78 to 190.66 W m−1 K−1 for biaxial tensile strain (from 0% to 8%) and from 262.78 to 217.40 W m−1 K−1 for biaxial compressive strain (from 0% to −4%), respectively. The softened transverse/longitudinal acoustic phonon mode and the stiffened flexural acoustic phonon mode in strained WS2 monolayer change the phonon group velocities. We attribute the reduction of k in tensilely strained WS2 monolayer to the declining phonon group velocity, heat capacity and phonon lifetime of acoustic phonon modes. The comprehensive competition among the increasing phonon group velocity, heat capacity and the decreasing phonon lifetime suppresses the lattice thermal conductivity of compressively strained WS2 monolayer. Furthermore, the increasing phase space proves that the enhancing anharmonic phonon scattering, which results in the suppression of the k in tensilely strained WS2 monolayer. Additionally, the critical phonon mean free path (MFP) under different biaxial strain levels is calculated to demonstrate the contribution of the phonons with different MFPs to the total k of WS2 monolayer. This work provides a phonon behavior analysis of the thermal conduction in WS2 monolayer and paves the path for potential applications of WS2-based devices.-
dc.languageeng-
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/physe-
dc.relation.ispartofPhysica E: Low-Dimensional Systems and Nanostructures-
dc.subjectBiaxial strain-
dc.subjectWS2 monolayer-
dc.subjectLattice thermal conductivity-
dc.subjectPhonon behaviors-
dc.subjectFirst principles calculations-
dc.titleEffect of biaxial strain on thermal transport in WS2 monolayer from first principles calculations-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.physe.2020.114312-
dc.identifier.scopuseid_2-s2.0-85087109595-
dc.identifier.hkuros322940-
dc.identifier.volume124-
dc.identifier.spagearticle no. 114312-
dc.identifier.epagearticle no. 114312-
dc.identifier.isiWOS:000570235600009-
dc.publisher.placeNetherlands-

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