Thermal transport in two-dimensional C3N/C2N superlattices: A molecular dynamics approach

Molecular dynamics calculation of the thermal conductivity of superlattices

We report on molecular dynamics studies of heat flow in superlattices. The computer simulations are performed using classical mechanics with periodic boundary conditions. The heat flow is in the direction normal to the layers. We have studied the variation of the conductivity with the repeat distance and the effect of interfacial roughness. We discuss the relation of these results to experiment...

Chaotic transport in low-dimensional superlattices

We predict that in arrays of quantum dots ~0D superlattice! and arrays of one-dimensional quantum wires ~1D superlattice! chaotic transport should be observed in the presence of an ac field and for a wide range of physical parameters, like the external dc bias, contact charge, doping levels, and disorder in the array. Timedependent current oscillations set in the array due to the formation of e...

Thermal Transport in Fullerene Derivatives Using Molecular Dynamics Simulations

In order to study the effects of alkyl chain on the thermal properties of fullerene derivatives, we perform molecular dynamics (MD) simulations to predict the thermal conductivity of fullerene (C60) and its derivative phenyl-C61-butyric acid methyl ester (PCBM). The results of non-equilibrium MD simulations show a length-dependent thermal conductivity for C60 but not for PCBM. The thermal condu...

Charge transport in a two-dimensional molecular organic semiconductor†

Molecular dynamics simulations of thermal transport in thin silicon nanowires

Silicon is one of the best known materials of our age, cheap and readily available, being the basic constituent of semiconductor electronics. It would therefore be highly desirable to broaden its utilization for, e.g. renewable energy applications. Recently, it has been proposed that Silicon may be engineered to be an efficient thermoelectric material for use in solid state devices[1, 2]. Altho...