D. Carrascal, V. M. García-Suárez, J. Ferrer
We present an ab-initio analysis of the impact of edge shape and
graphene-molecule anchor coupling on the electronic and transport
functionalities of graphene-based molecular electronics devices. We analyze how
Fano-like resonances, spin filtering and negative differential resistance
effects may or may not arise by modifying suitably the edge shapes and the
terminating groups of simple organic molecules. We show that the spin filtering
effect is a consequence of the magnetic behavior of zigzag-terminated edges,
which is enhanced by furnishing these with a wedge shape. The negative
differential resistance effect is originated by the presence of two degenerate
electronic states localized at each of the atoms coupling the molecule to
graphene which are strongly affected by a bias voltage. The effect could thus
be tailored by a suitable choice of the molecule and contact atoms if edge
shape could be controlled with atomic precision.
View original:
http://arxiv.org/abs/1202.2699
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