Molecular dynamics simulation of thermal transport at a nanometer scale constriction in silicon

To better understand thermal transport at nanoscale point contacts such as the tip-sample contact of a scanning probe microscope and at the contact between a nanotube and a planar surface, we have used a nonequilibrium molecular dynamics MD method to calculate the temperature distribution and thermal resistance of a nanometer scale constriction formed between two planar silicon substrates of different temperatures. Surface reconstruction was observed at the two free silicon surfaces and at the constriction. The radius of the heated zone in the cold substrate was found to approach a limit of about 20 times the average nearest-neighbor distance of boron doping atoms when the constriction radius a is reduced below the interdopant distance. The phonon mean free path at the constriction was found to be suppressed by diffuse phonon-surface scattering and phonon-impurity scattering. The MD thermal resistance is close to the ballistic resistance when a is larger than 1 nm, suggesting that surface reconstruction does not reduce the phonon transmission coefficient significantly. When a is 0.5 nm and comparable to the dominant phonon wavelength, however, the MD result is considerably lower than the calculated ballistic resistance because bulk phonon dispersion and bulk potential are no longer accurate. The MD thermal resistance of the constriction increases slightly with increasing doping concentration due to the increase in the diffusive resistance. © 2007 American Institute of Physics. DOI: 10.1063/1.2715488