Strain-tunable lattice thermal conductivity of the Janus PtSTe monolayer.
ab initio calculations
anharmonic scattering
phonon transport
strain
thermal conductivity
Journal
Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X
Titre abrégé: J Phys Condens Matter
Pays: England
ID NLM: 101165248
Informations de publication
Date de publication:
27 Oct 2021
27 Oct 2021
Historique:
received:
23
07
2021
accepted:
27
09
2021
pubmed:
28
9
2021
medline:
28
9
2021
entrez:
27
9
2021
Statut:
epublish
Résumé
Using first-principles calculations and Boltzmann transport theory, we study the effect of biaxial tensile strain on phonon transport in a Janus PtSTe monolayer. The band gap between the optical and acoustic phonon branches shrinks with increasing strain, resulting in a highly nonlinear monotonic decrease in the lattice thermal conductivity. That reduction reaches close to an order of magnitude when the gap disappears completely under high strains (>8%). This behavior is attributed to a strong enhancement of the anharmonic scattering of acoustic phonons due to the band overlap. Our findings underscore the potential of strain engineering as a class of methods to tune the thermal transport properties of two-dimensional (2D) Janus nanomaterials.
Identifiants
pubmed: 34571499
doi: 10.1088/1361-648X/ac2a7a
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Informations de copyright
© 2021 IOP Publishing Ltd.