Electronic Properties of Nano and Molecular Quantum Devices

TL;DR

This thesis investigates the electronic properties of various organic and organometallic molecules in molecular junctions using DFT and transport theory, revealing quantum interference effects and conductance behaviors.

Contribution

It introduces a quantum circuit rule for molecular conductance and provides combined theoretical and experimental analysis of molecular junctions.

Findings

Quantum interference effects influence conductance in oligo phenyleneethynylene molecules.

Conductance decay with molecular length in oligoynes was characterized.

Single molecule conductances of bis-terpyridine complexes with different metals were determined.

Abstract

The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and organometallic molecules, which offer unique concepts and new insights into the electronic properties of molecular junctions. Different families of molecules were studied using a combination of density functional theory DFT and nonequilibrium Greens function formalism of transport theory.The main results of this thesis are as follows. A quantum circuit rule for combining quantum interference effects in the conductive properties of oligo phenyleneethynylene OPE type molecules possessing three aromatic rings was investigated both theoretically and experimentally. The theoretical and experimental studies of conductance and the decay of conductance as a function of molecular length within a homologous series of oligoynes. The single molecule conductances of a series of bis-terpyridine complexes featuring Ru, Fe, and Co metal ions and trimethylsilylethynyl or thiomethyl surface contact groups have been determined theoretically and experimentally.