相关论文: Thermal rectification and phonon properties in par…
We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…
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…
The presence of twist angles between layers of two-dimensional materials has a profound impact on their physical properties. Turbostratic multilayer graphene is a system containing a distribution of rotational stacking faults, and these…
We report first-principles calculations of electron-phonon coupling in bilayer graphene and the corresponding contribution to carrier scattering. At the phonon $\Gamma$ point, electrons with energies less than 200 meV are scattered…
Heat transport by acoustic phonons in 2D materials is fundamentally different from that in 3D crystals because the out-of-plane phonons propagate in a unique way that strongly depends on tension and bending rigidity. Since in-plane and…
Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the bandgap. While the influence of topological phase transitions on electronic and optical properties has…
We study the effect of electron-acoustic phonon interactions in twisted bilayer graphene on resistivity in the high-temperature transport and superconductivity in the low-temperature phase diagram. We theoretically show that twisted bilayer…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
The in-plane acoustic phonon scattering in graphene is solved by considering fully inelastic acoustic phonon scatterings in two-dimensional (2D) Dirac materials for large range of temperature ($T$) and chemical potential ($\mu$). Rigorous…
The role of twist angle ($\theta_t$) in tailoring the physical properties of heterostructures is emerging as a new paradigm in two-dimensional materials. The influence of flat electronic bands near the magic angle ($\sim$1.1$^{\circ}$) on…
The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML $=…
We develop a theory for the energy relaxation of hot Dirac fermions in graphene. We obtain a generic expression for the energy relaxation rate due to electron-phonon interaction and calculate the power loss due to both optical and acoustic…
Field-effect transistors coupled to integrated antennas (TeraFETs) are photodetectors being actively developed for the THz frequency range ($\sim$ 100 GHz - 10 THz). Among them, Graphene TeraFETs (G-TeraFETs) have demonstrated distinctive…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
A thermal diode based on the asymmetric radiative heat transfer between nanoparticles assisted by the nonreciprocal graphene plasmons waveguides is proposed in this work. The thermal diode system consists of two particles and a drift-biased…
We use suspended graphene electromechanical resonators to study the variation of resonant frequency as a function of temperature. Measuring the change in frequency resulting from a change in tension, from 300 K to 30 K, allows us to extract…
In this paper, we study the effects of the interparticle interaction range on heat flow. We show that, by increasing the interaction range, we may amplify the thermal conductivity and even change the regime of heat transport. More…
This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they…
Recently, first principle-based prediction of lattice thermal conductivity $\kappa$ from the perturbation theory has achieved significant success. However, it only includes three-phonon scattering due to the assumption that four-phonon and…
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…