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First-principles calculations on doped perovskites
Dissertation   Open access

First-principles calculations on doped perovskites

Xiang Liu
Doctor of Philosophy (Ph.D.), Drexel University
Jun 2016
DOI:
https://doi.org/10.17918/etd-6784
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Abstract

Chemistry Perovskite Semiconductor doping
Perovskite is a family of oxides have been received increasing attractions due to their great values in diverse applications. Among them, La-doped NaTaO3 shows particular interests as a highly efficient catalyst in the photo-dissociation reaction of water into H2 and O2, providing a potential clean and reusable energy source. The mechanism of the increasing in the catalytic efficiency by the La doping has not been fully revealed by neither precedent experiments nor calculations. Computational chemistry has been developed for decades to be a reliable and accurate predicting method in investigating chemical structures like molecules, solid states, etc. This method is capable of predicting the optimized and most stable atomic structures of periodic solid-state crystals, as well as the electronic structures like the band structures for semiconductors. In order to get an insight into the influence of the La doping upon the atomic structure and electronic structure of NaTaO3, we are applying the first-principles calculations on this doped system. Both the doped bulk systems and doped surfaces are treated in order to get a complete investigation. Otherwise, another correction for PM7 method is also introduced in order to reduce its error in predicting the band gap for semiconductor transition-metal oxides.

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