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Date of Award
Master of Science (MS)
Berger, Robert F.
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.
Western Washington University
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.
Grabill, Linda, "Toward Accurate and Efficient Computational Screening of the Electronic Structure and Band Gaps of Semiconductors" (2016). WWU Masters Thesis Collection. 531.