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Date Permissions Signed

7-26-2016

Date of Award

Summer 2016

Document Type

Masters Thesis

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

Berger, Robert F.

Second Advisor

Kowalczyk, Tim

Third Advisor

Muniz, Marc

Abstract

With increasing population, growing energy demands, and environmental concerns the search for greener energy resources has intensified in recent decades. For example, in the ongoing effort to harness solar energy, researchers have worked to identify and optimize the efficiency of semiconductors beyond traditional silicon photovoltaic materials.

In the development of new materials, synthetic chemists and materials scientists often look to computational chemistry to guide and understand experiments. In the case of semiconductors for solar energy conversion, this includes calculations of electronic band structure and band gap. The most precise computational approaches, such as density functional theory (DFT) are both time consuming and demanding of computer resources. Less computationally demanding methods, such as the semi-empirical extended Hückel (eH) method, are generally seen as less quantitatively predictive. In this work, we show that the eH electronic band structures of three prototypical semiconductors -- CdSe, SrTiO3, and TiO2 -- can be brought into close quantitative agreement with DFT when the eH elemental parameters are systematically calibrated. We show that it is possible to simultaneously calibrate parameters for two compounds, suggesting that our approach can in the future be used to quickly and transferably screen and predict the electronic properties of a wide range of novel materials.

Type

Text

Publisher

Western Washington University

OCLC Number

956463438

Digital Format

application/pdf

Genre/Form

Academic theses

Language

English

Rights

Copying of this thesis in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this thesis for commercial purposes, or for financial gain, shall not be allowed without the author's written permission.

Included in

Chemistry Commons

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