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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 develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
This chapter introduces the thermal conductivity of a novel one-dimensional carbon nanostructure - diamond nanothread. It starts by introducing the family of the diamond nanothread as acquired from density functional theory calculations and…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
While thermal anisotropicity is a desirable materials property for many applications, including transverse thermoelectrics and thermal management in electronic devices, it remains elusive in practical natural compounds. In this work, we…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
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…
We calculate the thermal conductivity (\k{appa}) of both bulk crystalline and single-chain polyethylene (PE) using the first-principles-based anharmonic lattice dynamics. Despite its low \k{appa} in amorphous state, the predicted bulk…
Modifying phonon thermal conductivity in nanomaterials is important not only for fundamental research but also for practical applications. However, the experiments on tailoring the thermal conductivity in nanoscale, especially in…
Size effects on vibrational modes in complex crystals remain largely unexplored, despite their importance in a variety of electronic and energy conversion technologies. Enabled by advances in a four-probe thermal transport measurement…
We review experimental and theoretical results on thermal transport in semiconductor nanostructures (multilayer thin films, core/shell and segmented nanowires), single- and few-layer graphene, hexagonal boron nitride, molybdenum disulfide…
The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
The thermal conductivity of nanostructures needs to be as small as possible so that it will have a greater efficiency for solid-state electricity generation/refrigeration by thermoelectrics. We studied how the period length and the mass…
Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
Tuning thermal transport in nanostructured materials is a powerful approach to develop high-efficiency thermoelectric materials. Using a recently developed approach based on the phonon mean free path dependent Boltzmann transport equation,…
A comprehensive rational thermal material design paradigm requires the ability to reduce and enhance the thermal conductivities of nanomaterials. In contrast to the existing ability to reduce the thermal conductivity, methods that allow to…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room…