Control of quantum interference in molecular junctions: Understanding the origin of Fano and anti- resonances

Daijiro Nozaki, Haldun Sevincli, Stanislav M. Avdoshenko, Rafael Gutierrez, Gianaurelio Cuniberti

Published 2012-03-23, updated 2013-07-17Version 4

We investigate within a coarse-grained model the conditions leading to the appearance of Fano resonances or anti-resonances in the conductance spectrum of a generic molecular junction with a side group (T-junction). By introducing a simple graphical representation (parabolic diagram), we can easily visualize the relation between the different electronic parameters determining the regimes where Fano resonances or anti-resonances in the low-energy conductance spectrum can be expected. The results obtained within the coarse-grained model are validated using density-functional based quantum transport calculations in realistic T-shaped molecular junctions.