On Conductance and Interface Effects in Molecular Devices

In this dissertation we discuss ab initio studies of quantum transport through single-molecule devices, using a combination of techniques from quantum chemistry and many-body physics. The molecular transport calculations discussed here are based on the "DFT+NEGF" approach to molecular transport. We first outline the density functional theory ...

Modeling level alignment at interfaces in molecular junctions

Molecular devices are planned as alternative solutions for heat dissipation problems and reliable fabrication of nano-scale devices. However, it also opens up possibilities of combining many other degrees of freedom into functional device design. While they introduce interesting opportunities for study, they also demand a versatile, scalable...