Related papers: Tuning molecular thermal conductance through endgr…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
We measure the conductance of amine-terminated molecules by breaking Au point contacts in a molecular solution at room temperature. We find that the variability of the observed conductance for the diamine molecule-Au junctions is much less…
We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
The thermoelectric transport through a ring threaded by an Aharonov-Bohm flux, with a molecular bridge on one of its arms, is analyzed. The transport electrons also interact with the vibrational excitations of that molecule. This…
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the…
Varying the thermal boundary conductance at metal-dielectric interfaces is of great importance for highly integrated electronic structures such as electronic, thermoelectric and plasmonic devices where heat dissipation is dominated by…
While crystalline materials with glass-like thermal conductivity are fundamentally intriguing, structurally triggering the transition from propagating to diffusive heat transport within a single framework remains a formidable challenge.…
Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
In silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon can significantly reduce lattice thermal…
We demonstrate control over heat flow in an N-terminal molecular junction. Using simple model Hamiltonians we show that the heat current through two terminals can be tuned, switched, and amplified, by the temperature and coupling parameters…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
Unlike classical heat diffusion at the macroscale, nanoscale heat transport can occur without energy dissipation because phonons can travel in straight lines for hundreds of nanometres. Despite recent experimental evidence of such ballistic…