相关论文: Topological effect on thermal conductivity in grap…
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…
Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of M\"obius…
It has been proposed for a long time now that the reduction of the thermal conductivity by reducing the phonon mean free path is one of the best way to improve the current performance of thermoelectrics. By measuring the thermal conductance…
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…
Tremendous experimental and theoretical attempts to find carbon based two-dimensional semiconductors have yielded a wide variety of graphene polymorphs, such as carbon-nitride, carbonboride, graphyne and graphdiyne 2D materials with highly…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
Tailoring thermal properties with nanostructured materials can be of vital importance for many applications. Generally classical phonon size effects are employed to reduce the thermal conductivity, where strong phonon scattering by…
Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Thermal conductance of metal contacts on transferred graphene (trG) could be significantly reduced from the intrinsic value of similar contacts on as-grown graphene (grG), due to additional resistance by increased roughness, residues,…
The thermal conductivity (TC) of isolated graphene with different concentrations of isotopes (C13) is studied with equilibrium molecular dynamics method at 300K. In the limit of pure C12 or C13 graphene, TC of graphene in zigzag and…
Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
Nanostructured silicon is a promising material for thermoelectric conversion, because the thermal conductivity in silicon nanostructures can be strongly reduced with respect to that of bulk materials. We present thermal conductivity…
We employ classical molecular dynamics to study the nonlinear thermal transport in graphene nanoribbons (GNRs). For GNRs under large temperature biases beyond linear response regime, we have observed the onset of negative differential…
Low thermal conductivity of polymers, which is one of the considerable drawbacks of commonly used composite structures, has been the focus of many researchers aiming to achieve high-performance polymer-based nanocomposites through the…
Nitrogenated holey graphene (NHG), a two-dimensional graphene-derived material with a C2N stoichiometry and evenly distributed holes and nitrogen atoms in its basal plane, has recently been synthesized. We performed first principles…
Electrical and thermal properties of atomically thin two-dimensional (2D) materials are affected by their environment, e.g. through remote phonon scattering or dielectric screening. However, while it is known that mobility and thermal…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
Controlling thermal energy transfer at the nanoscale has become critically important in many applications and thermal properties since it often limits device performance. In this work, we study the effects on thermal conductivity arising…
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…