相关论文: Anharmonicity strongly enhancing thermal interface…

The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…

We theoretically investigate strategies for harnessing quantum interference to optimize the figure of merit $ZT$, power output, and thermodynamic efficiency in multi-quantum-dot Aharonov-Bohm (AB) thermoelectric heat engines. Using the…

Graphene antidot lattices (GALs) are two-dimensional (2D) monolayers with periodically placed holes in otherwise pristine graphene. We investigate the electronic properties of symmetric and asymmetric GAL structures having hexagonal holes,…

In this paper, thermal transport in bond-disordered harmonic chains is revisited in detail using a nonequilibrium Green's function formalism. For strong bond disorder, thermal conductivity is independent of the system size. However, kinetic…

We determine from first-principles the finite-temperature properties--linewidths, line shifts, and lifetimes--of the key vibrational modes that dominate inelastic losses in graphitic materials. In graphite, the phonon linewidth of the…

The acoustic mismatch model and the diffuse mismatch model have been widely used to predict the thermal interface conductance. However, the acoustic mismatch model (diffuse mismatch model) is based on the hypothesis of a perfectly smooth…

Glasses usually represent the lower limit for the thermal conductivity of solids, but a fundamental understanding of lattice heat transport in amorphous materials can provide design rules to beat such a limit. Here we investigate the role…

Interface impedes heat flow in heterostructures and the interfacial thermal resistance (ITR) has become a critical issue for thermal dissipation in electronic devices. To explore the mechanism leading to the ITR, in this work, the dynamic…

The anharmonic phonon properties of type-I filled inorganic clathrates Ba8 Ga16 Ge30 and Sr8 Ga16 Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and…

This work presents a Green's function approach, originally implemented in graphene with well-defined edges, to the surface of a strong 3D Topological Insulator (TI) with a sequence of proximitized superconducting (S) and ferromagnetic (F)…

We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical…

SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…

The thermal conductance in graphene nanoribbon with a vacancy or silicon point defect (substitution of C by Si atom) is investigated by non-equilibrium Green's function (NEGF) formalism combined with first-principle calculations…

We propose a feasible and effective approach to study quantum thermal transport through anharmonic systems. The main idea is to obtain an {\it effective} harmonic Hamiltonian for the anharmonic system by applying the self-consistent phonon…

We reveal the intricate impact of nonlinearity and disorder on the thermal conductivity of acoustic chains. Disorder induces mobility edges and allows to control the amount of extended modes which are the ballistic channels for energy…

This paper concerns the asymmetric transport associated with a low-energy interface Dirac model of graphene-type materials subject to external magnetic and electric fields. We show that the relevant physical observable, an interface…

Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural…

Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…

Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…

Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…