Theory of Quantum Transport in Molecular-Scale Structures

Abstract

In this thesis, the primary objective is to address the central question: how can the electrical conductance of azulene molecules be controlled, and how can a large on-off conductance ratio be achieved? To tackle this challenge, we employed two distinct strategies. The first strategy is to systematically vary the dihedral angle across a family of molecules. Accordingly, we pose the following research question: how can the modulation of the dihedral angle in the azulene molecule be optimized to maximize the on/off ratio of electrical conductance?. Furthermore, the second strategy is employed, involving the introduction of pendant groups through charge transfer complexes.