Tuning thermal transport via phonon localization in nanostructures

Localization,one of the basic phenomena for wave transport,has been demonstrated to be an effective strategy to manipulate electronic,photonic,and acoustic properties of materials.Due to the wave nature of phonons,the tuning of thermal properties through phonon localization would also be expected,which is beneficial to many applications such as thermoelectrics,electronics,and phononics.With the development of nanotechnology,nanostructures with characteristic length about ten nanometers can give rise to phonon localization,which has attracted considerable attention in recent years.This review aims to summarize recent advances with theoretical,simulative,and experimental studies toward understanding,prediction,and utilization of phonon localization in disordered nanostructures,focuses on the effect of phonon localization on thermal conductivity.Based on previous researches,perspectives regarding further researches to clarify this hecticinvestigated and immature topic and its exact effect on thermal transport are given.

Bidirectional and Unidirectional Negative Differential Thermal Resistance Effect in a Modified Lorentz Gas Model

Recently,the negative differential thermal resistance effect was discovered in a homojunction made of a negative thermal expansion material,which is very promising for realizing macroscopic thermal transistors.Similar to the Monte Carlo phonon simulation to deal with grain boundaries,we introduce positive temperature-dependent interface thermal resistance in the modified Lorentz gas model and find negative differential thermal resistance effect.In the homojunction,we reproduce a pair of equivalent negative differential thermal resistance effects in different temperature gradient directions.In the heterojunction,we realize the unidirectional negative differential thermal resistance effect,and it is accompanied by the super thermal rectification effect.Using this new way to achieve high-performance thermal devices is a new direction,and will provide extensive reference and guidance for designing thermal devices.

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.

How Does van der Waals Confinement Enhance Phonon Transport?

We study the mechanism of van der Waals(vdW)interactions on phonon transport in atomic scale,which would boost developments in heat management and energy conversion.Commonly,the vdW interactions are regarded as a hindrance in phonon transport.Here we propose that the vdW confinement can enhance phonon transport.Through molecular dynamics simulations,it is realized that the vdW confinement is able to make more than two-fold enhancement on thermal conductivity of both polyethylene single chain and graphene nanoribbon.The quantitative analyses of morphology,local vdW potential energy and dynamical properties are carried out to reveal the underlying physical mechanism.It is found that the confined vdW potential barriers reduce the atomic thermal displacement magnitudes,leading to less phonon scattering and facilitating thermal transport.Our study offers a new strategy to modulate the phonon transport.

A brief review of thermal transport in mesoscopic systems from nonequilibrium Green’s function approach

With the rapidly increasing integration density and power density in nanoscale electronic devices,the thermal management concerning heat generation and energy harvesting becomes quite crucial.Since phonon is the major heat carrier in semiconductors,thermal transport due to phonons in mesoscopic systems has attracted much attention.In quantum transport studies,the nonequilibrium Green’s function(NEGF)method is a versatile and powerful tool that has been developed for several decades.In this review,we will discuss theoretical investigations of thermal transport using the NEGF approach from two aspects.For the aspect of phonon transport,the phonon NEGF method is briefly introduced and its applications on thermal transport in mesoscopic systems including one-dimensional atomic chains,multi-terminal systems,and transient phonon transport are discussed.For the aspect of thermoelectric transport,the caloritronic effects in which the charge,spin,and valley degrees of freedom are manipulated by the temperature gradient are discussed.The time-dependent thermoelectric behavior is also presented in the transient regime within the partitioned scheme based on the NEGF method.

Selective flattening of magnon bands in kagome-lattice ferromagnets with Dzyaloshinskii-Moriya interaction

There is growing interest in revealing exotic properties of collective spin excitations in kagome-lattice ferromagnets such as magnon Hall effects,topological magnon insulators,and flat magnon bands.Using the well-established nearest-neighbor Heisenberg ferromagnet model with Dzyaloshinskii-Moriya interaction(DMI),in this study we uncover intriguing new aspects in the selectivity and topology of flat magnon bands.Among the three magnon bands(except for the top one,which is flat in the absence of DMI),we observe that each of the three bands can be selectively flattened at the critical DMI of D=±√3 J/3 and D=±√3 J.With a general DMI,the magnon bands become non-flat;however,there are nested lines that create a David star pattern for all three magnon bands whose flatness is robust during changing exchange coupling or DMIs.Contrary to prevailing belief,we show that each of the three flat bands is actually topologically trivial at critical DMIs.Furthermore,we show that while the middle band remains topologically trivial,for the other two bands,D=0 corresponds to the topological phase transition where their Chern numbers get interchanged;when D=±√3 J,the system undergoes a phase transition to the nonferromagnetic state.These central findings increase our understanding of spin excitations for future magnonics applications.

Threshold voltage modulation in monolayer MoS_(2) field-effect transistors via selective gallium ion beam irradiation

Electronic regulation of two-dimensional(2 D)transition metal dichalcogenides(TMDCs)is a crucial step towards next-generation optoelectronics and electronics.Here,we demonstrate controllable and selective-area defect engineering in 2D molybdenum disulfide(MoS_(2))using a focused ion beam with a low-energy gallium ion(Ga^(+))source.We find that the surface defects of MoS_(2)can be tuned by the precise control of ion energy and dose.Furthermore,the fieldeffect transistors based on the monolayer MoS_(2)show a significant threshold voltage modulation over 70 V after Ga+irradiation.First-principles calculations reveal that the Ga impurities in the monolayer MoS_(2)introduce a defect state near the Fermi level,leading to a shallow acceptor level of 0.25 eV above the valence band maximum.This defect engineering strategy enables direct writing of complex pattern at the atomic length scale in a controlled and facile manner,tailoring the electronic properties of 2D TMDCs for novel devices.