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Access Type

WSU Access

Date of Award

January 2024

Degree Type

Dissertation

Degree Name

Ph.D.

Department

Chemistry

First Advisor

Zhenfei Liu

Abstract

The study of heterogeneous interfaces is of utmost importance in various fields including molecular electronics, organic electronics, catalysis, and photochemistry. It continues to be a vibrant area of research due to the increasing interest in developing new and improved technological applications. This thesis focuses on investigating the electronic structure and optical properties of heterogeneous interfaces and quantum dots, crucial components in modern electronic devices. In Chapter 3, the effect of gold electrode (Au(111)) on the electronic properties of covalent organic frameworks (COFs) is thoroughly studied, shedding light on the substrate effect of these experimentally relevant materials. This chapter unveils insights into how Au substrate influences the electronic properties of COFs, providing quantitative information on the energy level alignment and charge carrier mobilities. Chapter 4 introduces a novel computational method based on ?? approximation for studying large interfaces, presenting an efficient and versatile framework for quantitatively determining electronic properties. In Chapter 5, the electronic structure of quantum dots and their assemblies, called gels, are investigated. Insights from this work outlines the fundamental differences and potential applications in next-generation electronic devices.Overall, this thesis underscores the importance of heterogeneous interfaces and quantum dots and offers valuable insight towards the rational design of novel electronic devices with superior performance and functionality.

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