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Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
The thermal conductivity of a crystal is sensitive to the presence of surfaces and nanoscale defects. While this opens tremendous opportunities to tailor thermal conductivity, a true "phonon engineering" of nanocrystals for a specific…
Hotspot is a ubiquitous phenomenon in microdevices/chips. In homogeneous nanoscale graphene disk with a hotspot, a graded thermal conductivity is observed previously even when the system size is fixed. However, the underlying physical…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…
The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
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…
Very recently, a new graphene-like crystalline, hole-free, 2D-single-layer carbon nitride C3N, has been fabricated by polymerization of 2,3-diaminophenazine and used to fabricate a field-effect transistor device with an on-off current ratio…
Heat transport in nanoscale systems is both hard to measure microscopically, and hard to interpret. Ballistic and diffusive heat flow coexist, adding confusion. This paper looks at a very simple case: a nanoscale crystal repeated…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
We analyze numerically the thermal conductivity of carbon nanoribbons with ideal and rough edges. We demonstrate that edge disorder can lead to a suppression of thermal conductivity by several orders of magnitude. This effect is associated…
We report results of a combined investigation of thermal conductivity and acoustic phonon spectra in nanoporous alumina membranes with the pore diameter decreasing from D=180 nm to 25 nm. The samples with the hexagonally arranged pores were…
To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…
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…
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical…
The thermal transport properties of porous silicon and nano-hybrid "porous silicon/water" systems are presented here. The thermal conductivity was evaluated with equilibrium molecular dynamics technique for porous systems made of spherical…
Low-dimensional electronic and glassy phononic transport are two important ingredients of highly-efficient thermoelectric material, from which two branches of the thermoelectric research emerge. One focuses on controlling electronic…