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Anisotropic-gap and two-band effects smear out the superconducting transition (Tc) in literature reported thermal conductivity of MgB2, where large electronic contributions also suppress anomaly-manifestation in their negligible…
Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…
Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance,…
We present an investigation of heat transport in gapless graphene-based Ferromagnetic /singlet Superconductor/Ferromagnetic (FG$\mid$SG$\mid$FG) junctions. We find that unlike uniform increase of thermal conductance vs temperature, the…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
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 mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
Micro/nano porous polymeric material is considered a unique industrial material due to its extremely low thermal conductivity, low density, and high surface area. Therefore, it is necessary to establish an accurate thermal conductivity…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Investigating thermal transport in van der Waals heterostructure is of scientific interest and practical importance for their applications in a broad range. In this work, thermal conductivity of one-dimensional heterostructure consisting of…
Black phosphorus (BP) is a layered material with anisotropic properties. We study interfaces formed by a pentacene monolayer adsorbed on monolayer BP, a prototypical system for BP surface passivation. We place the pentacene monolayer along…
Thermal energy transport is of great importance in lignocellulose pyrolysis for bio-fuels. The thermophysical properties of lignocellulose significantly affect the overall properties of bio-composites and the related thermal transport. In…
Individual carbon nanotubes (CNTs) possess extremely high thermal conductivities. However, the thermal conductivities and their anisotropy of macroscopic assemblies of CNTs have so far remained small. Here, we report results of directional…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
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…
The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-principles calculations and Boltzmann theory. By considering both…
Temperature strongly impacts battery performance, safety and durability, but modelling heat transfer requires accurately measured thermal properties. Herein we propose new approaches to characterise the heat capacity and anisotropic…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…
Comparing resistivity data of quasi-one dimensional superconductors (TMTSF)_2PF_6 and (TMTSF)_2ClO_4 along the least conducting c*-axis and along the high conductivity a -axis as a function of temperature and pressure, a low temperature…