Origin of negative differential resistance in a strongly coupled single molecule-metal junction device

Details Origin of negative differential resistance in a strongly coupled single molecule-metal junction device Origin of negative differential resistance in a strongly coupled single molecule-metal junction device

2008-03-23

arxiv.org/abs/0803.3342v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Submitted for review on Feb 4, 2008

Scientific paper

10.1103/PhysRevLett.100.246801

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.

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