posted on 2024-03-07, 14:05authored byIoan Bâldea
Choosing self-assembled monolayers (SAMs) of fluorine-terminated
oligophenylenes adsorbed on gold as an illustration, we show that
a single-level [molecular orbital (MO)] model can excellently reproduce
full I–V curves measured
for large area junctions fabricated with a top EGaIn contact. In addition,
this model unravels a surprising dichotomy between MO coupling to
electrodes and MO broadening. Importantly for the coherence of the
microscopic description, the latter is found to correlate with the
SAM coverage and molecular and π* orbital tilt angles.