Strain-tunable lattice thermal conductivity of the Janus PtSTe monolayer. (27th October 2021)

• Record Type: Journal Article
• Authors: Pan, Lijun; Carrete, Jesús; Wang, Zhao
• Is Part Of: Journal of physics. Volume 34:Number 1(2022)
• Publication Date: 2021-10-27
• Subjects: phonon transport -- anharmonic scattering -- thermal conductivity -- strain -- ab initio calculations; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac2a7a
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: 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.