A thermal conductivity switch via the reversible 2H–1T′phase transition in monolayer MoTe_(2)

The two-dimensional(2D)material-based thermal switch is attracting attention due to its novel applications,such as energy conversion and thermal management,in nanoscale devices.In this paper,we observed that the reversible 2H–1T′phase transition in MoTe_(2)is associated with about a fourfold/tenfold change in thermal conductivity along the X/Y direction by using first-principles calculations.This phenomenon can be profoundly understood by comparing the Mo–Te bonding strength between the two phases.The 2H-MoTe_(2)has one stronger bonding type,while 1T′-MoTe_(2)has three weaker types of bonds,suggesting bonding inhomogeneity in 1T′-MoTe_(2).Meanwhile,the bonding inhomogeneity can induce more scattering of vibration modes.The weaker bonding indicates a softer structure,resulting in lower phonon group velocity,a shorter phonon relaxation lifetime and larger Gr¨uneisen constants.The impact caused by the 2H to 1T′phase transition in MoTe_(2)hinders the propagation of phonons,thereby reducing thermal conductivity.Our study describes the possibility for the provision of the MoTe_(2)-based controllable and reversible thermal switch device.

Lattice thermal conductivity of β12 and χ3 borophene

Borophene allotropes have many unique physical properties due to their polymorphism and similarity between boron and carbon.In this work,based on the density functional theory and phonon Boltzmann transport equation,we investigate the lattice thermal conductivityκof bothβ12 andχ3 borophene.Interestingly,these two allotropes with similar lattice structures have completely different thermal transport properties.β12 borophene has almost isotropicκaround 90 W/(m·K)at 300 K,whileκofχ3 borophene is much larger and highly anisotropic.The room temperatureκofχ3 borophene along the armchair direction is 512 W/(m·K),which is comparable to that of hexagonal boron nitride but much higher than most of the two-dimensional materials.The physical mechanisms responsible for such distinct thermal transport behavior are discussed based on the spectral phonon analysis.More interestingly,we uncover a unique one-dimensional transport feature of transverse acoustic phonon inχ3 borophene along the armchair direction,which results in a boost of phonon relaxation time and thus leads to the significant anisotropy and ultrahigh thermal conductivity inχ3 borophene.Our study suggests thatχ3 borophene may have promising application in heat dissipation,and also provides novel insights for enhancing the thermal transport in two-dimensional systems.