Related papers: Tuning molecular thermal conductance through endgr…
Recently, massive efforts have been done on controlling thermal transport via coherent phonons in the various periodic nanostructures. However, the intrinsic lattice difference between the constituent materials inevitably generates the…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
We study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
The Anderson localization of thermal phonons has been shown only in few nano-structures with strong random disorder by the exponential decay of transmission to zero and a thermal conductivity maximum when increasing system length. In this…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
We explore heat transport across an ion Coulomb crystal beyond the harmonic regime by tuning it across the structural phase transition between the linear and zigzag configurations. This demonstrates that the control of the spatial ion…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
Anomalous heat transport in one-dimensional nanostructures, such as nanotubes and nanowires, is a widely debated problem in condensed matter and statistical physics, with contradicting pieces of evidence from experiments and simulations.…
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…
Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McConnell's theory for exponentially suppressed transport…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
The all-temperature magnon (ATM) theory [J. Phys. Condens. Matter 21, 336003/1-14, 2009] has been used to analyze the temperature dependence of magnetization as well as the internal energy components of a mono-domain ferromagnetic solid.…
Thermal transport in solids changes its nature from phonon propagation that suffers from perturbative scattering to thermally activated hops between localized vibrational modes as the level of disorder increases. Models have been proposed…
Tuning interfacial thermal conductance has been a key task for the thermal management of nanoelectronic devices. Here, it is studied how the interfacial thermal conductance is great influenced by modulating the mass distribution of the…
We present the results of classical molecular dynamics simulations to assess the relative contributions to interfacial thermal conductance from inelastic phonon processes at the interface and in the adjacent bulk materials. The simulated…