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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
DOI
https://doi.org/10.25710/pvv2-bh62
Publisher
Western Washington University
OCLC Number
956463438
Subject – LCSH
Semiconductors--Research--Mathematical models--Computer programs
Format
application/pdf
Genre/Form
masters theses
Language
English
Rights
Copying of this document 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.
Recommended Citation
Grabill, Linda, "Toward Accurate and Efficient Computational Screening of the Electronic Structure and Band Gaps of Semiconductors" (2016). WWU Graduate School Collection. 531.
https://cedar.wwu.edu/wwuet/531