Origin of negative differential resistance in a strongly coupled single molecule-metal junction device
arXiv:0803.3342 · doi:10.1103/PhysRevLett.100.246801
Abstract
A new mechanism is proposed to explain the origin of negative differential resistance (NDR) in a strongly coupled single molecule-metal junction. A first-principles quantum transport calculation in a Fe-terpyridine linker molecule sandwiched between a pair of gold electrodes is presented. Upon increasing applied bias, it is found that a new phase in the broken symmetry wavefunction of the molecule emerges from the mixing of occupied and unoccupied molecular orbital. As a consequence, a non-linear change in the coupling between molecule and lead is evolved resulting to NDR. This model can be used to explain NDR in other class of metal-molecule junction device.
Submitted for review on Feb 4, 2008
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