Related papers: Thermal Transport in MoS$_2$ from Molecular Dynami…
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified…
Transition metal dichalcogenide (TMD) alloys have attracted great interests in recent years due to their tunable electronic properties, especially the semiconductor-metal phase transition, along with their potential applications in…
The time-periodic modulation of a temperature gradient can alter the heat transport properties of a physical system. Oscillating thermal gradients give rise to behaviors such as modified thermal conductivity and controllable time-delayed…
In this study, we employ molecular simulations to investigate the enhancement in thermal conductance at the solid/liquid interface in the presence of a meniscus reported previously (Klochko et al., Phys. Chem. Chem. Phys. 25(4):3298-3308,…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
Ultra-thin MoS2 has recently emerged as a promising two-dimensional semiconductor for electronic and optoelectronic applications. Here, we report high mobility (>60 cm2/Vs at room temperature) field-effect transistors that employ…
The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due…
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,…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The predicted formation of moire superlattices leading to confined excitonic states in heterostructures formed by stacking two lattice mismatched transition metal dichalcogenide (TMD) monolayers was recently experimentally confirmed. Such…
The existing kinetic theory of gases is based on an analytical approach that becomes intractable for all but the simplest molecules. Here we propose a simple numerical scheme to compute the transport properties of molecular gases in the…
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…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
This work presents a detailed experimental investigation of the interaction between molecular hydrogen (H$_2$) and monolayer MoS$_2$ field effect transistors (MoS$_2$ FET), aiming for sensing application. The MoS$_2$ FET exhibits a response…
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…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
We show how to correctly extract from the ellipsometric data the surface susceptibility and the surface conductivity that describe the optical properties of monolayer $\rm MoS_2$. Theoretically, these parameters stem from modelling a…