Deskins, N Aaron
In metal oxide semiconductors, charge transport is often governed by polaron transport. The polaron formation greatly limits the charge carrier mobility in semiconductors because polaron transport is a thermally activated process. Theory can bring important insights into polaron formation in semiconductors. In this Major Qualifying Project, we used Density Functional Theory (DFT) to study the polaron formation in four transition metal oxide semiconductors. Hubbard corrections and hybrid functionals were employed to overcome the delocalization problem in DFT. Two methods to form a polaron were used, bond distortion method and electron attractor method. We were able to develop a comprehensive strategy for efficient (with respect to speed and accuracy) modeling of polarons.
Worcester Polytechnic Institute
Major Qualifying Project
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