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Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dynamics simulations uncover a large reduction in the phononic…
Heat transfer between two surfaces separated by a nanometre gap is important for a number of applications ranging from spaced head disk systems, scanning thermal microscopy and thermal transport in aerogels. At these separation distances,…
At low temperatures, phonon scattering can become so weak that phonon transport becomes ballistic. We calculate the ballistic phonon conductance G for membranes using elasticity theory, considering the transition from three to two…
We report on extended investigation of the thermal transport and acoustical properties on hard carbon samples obtained by pressurization of C60 fullerene. Structural investigations performed by different techniques on the same samples…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Recent advances in cavity-optomechanics have now made it possible to use light not just as a passive measuring device of mechanical motion, but also to manipulate the motion of mechanical objects down to the level of individual quanta of…
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…
Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…
The calculation of the nonlinear conductance of a single-molecule junction is revisited. The self energy on the junction resulting from the electron-phonon interaction has at low temperatures logarithmic singularities (in the real part) and…
Two-dimensional materials, such as graphene, boron nitride and transition metal dichalcogenides, have attracted increased interest due to their potential applications in electronics and optoelectronics. Thermal transport in two-dimensional…
Phonon engineering focuses on heat transport modulation on atomic-scale. Different from reported methods, it is shown that electric field can also modulate heat transport in ferroelectric polymers, poly(vinylidene fluoride), by both…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…