Related papers: Anisotropy of thermal transport in phosphorene: A …
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
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…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
Nanoscale engineering and novel materials have created interesting effects in thermal transport. Thermal conductivity can now be different due to physical and heating sizes. Also, highly anisotropic thermal conductivity can result from…
Understanding nanoscale hotspot thermal transport is crucial in electronic devices. Contrary to common perception, recent experiments show that closely spaced nanoscale multiple hotspots can enhance heat dissipation. Here, the thermal…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
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…
New classes two-dimensional (2D) materials beyond graphene, including layered and non-layered, and their heterostructures, are currently attracting increasing interest due to their promising applications in nanoelectronics, optoelectronics…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
Black phosphorus (BP) has emerged as a promising candidate for next generation electronics and optoelectronics among the 2D family materials due to its extraordinary electrical/optical/optoelectronic properties. Interestingly, BP shows…
Ballistic heat transport and second sound propagation in solids is of direct relevance in electronic and energy applications at short length scales and low temperatures. Measurement or calculation of thermal conductivity, which is typically…
Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
Black phosphorus and its single-layer constituent, phosphorene, have emerged as promising two-dimensional materials with remarkable tribological properties. However, recent experimental investigations revealed that the their lubricating…
We present a theoretical proposal for the design of a thermal switch based on the anisotropy of the thermal conductivity of PbTiO3 and of the possibility to rotate the ferroelectric polarization with an external electric field. Our…
Alloys based on lanthanum phosphate (LaPO$_{4}$) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of…