Ananna, Tabassum Perveen2024-12-242024-12-242024https://hdl.handle.net/1828/20893Complementing electronic components with molecular counterparts offers a hopeful option for advancing beyond the current size limitations of traditional silicon electronic devices in the effort to create operational molecular nanoscale circuit components. Molecular modules have been extensively studied to evaluate their suitability for use in future nanoelectronic circuits. This study focuses on investigating the theoretical and experimental aspects of the electrical and electronic properties of metal-molecular networks bridged with dithiol molecules. The ratio of (di)thiol molecules and/or the type of molecules in the network can be adjusted to modify the electronic transport paths through the network. Furthermore, the electronic conductivity of small-scale networks made up of interconnected graphene clusters and thiolated molecules (benzene/alkanedithiol) in linear chains and extended networks is analyzed using simulations based on first-principles density functional theory. Geometry optimization and Energy Analysis using DMol3 that determines the electronic characteristics of molecules, surfaces, clusters, and crystalline solid materials through DFT were performed. The ability to adjust simulations by changing the molecule-to-nanoparticle ratio yields results that align well with the findings of the previously reported experiments. This offers valuable insights into manipulating network properties with various types of molecules. The analysis ended with VAMP Analysis on Carbon-based molecules such as benzene dithiol and graphene nanosheet. The outcome of experimental VAMP analysis presents a step-by-step process to work on carbon-based structures. The findings from these simulations are used to suggest molecular-level circuits for purposes like memory, switching, hardware security, and biosensors. The molecular electronic networks involving metal nanoparticles, as described in this study, offer a way to develop electronics at the molecular scale.enBDTGrapheneMOSFETHOMOLUMOQuantum MechanicsSAMproject