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Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
Controlling the thermal conductivity of semiconductors is of practical interest in optimizing the performance of thermoelectric and phononic devices. The insertion of inclusions of nanometer size in a semiconductor is an effective means of…
Understanding nanoscale hotspot thermal transport is crucial in electronic devices. Contrary to common perception, recent experiments show that closely spaced nanoscale multiple hotspots can enhance heat dissipation. Here, the thermal…
Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
Organic thin film materials with molecular ordering are gaining attention as they exhibit semiconductor characteristics. When using them for electronics, the thermal management becomes important, where heat dissipation is directional owning…
We report on the phonon and thermal properties of thin films of tantalum diselenide (2H-TaSe2) obtained via the graphene-like mechanical exfoliation of crystals grown by chemical vapor transport. The ratio of the intensities of the Raman…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
Nanostructuring on length scales corresponding to phonon mean free paths provides control over heat flow in semiconductors and makes it possible to engineer their thermal properties. However, the influence of boundaries limits the validity…
We have investigated the anisotropic thermal expansion of graphite using ab-initio calculation of lattice dynamics and anharmonicity of the phonons, which reveal that the negative thermal expansion (NTE) in the a-b plane below 600 K and…
We present thermal conductivity measurements performed in three short-period (GaAs)_9(AlAs)_5 superlattices. The samples were grown at different temperatures, leading to different small scale roughness and broadening of the interfaces. The…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…
We review the Raman shift method as a non-destructive optical tool to investigate the thermal conductivity and demonstrate the possibility to map this quantity with a micrometer resolution by studying thin film and bulk materials for…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
Thermal transport property of homogeneous twisted molybdenum disulfide (MoS$_2$) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
We present a calculation of the lattice thermal conductivity of Si-Ge nanowires (NWs), based on solving the Boltzmann transport equation by the Monte Carlo method of sampling the phonon mean free paths. We augment the previous work with the…
Layered 1$T$-TiSe$_{2}$ has attracted much interest for the competition of charge density wave (CDW) and superconductivity in its bulk and even monolayer forms. Here we perform first-principles calculations of the electronic structure,…