Fundamental Understanding and Theoretical Design of Novel Nanostructured Semiconductor Materials

摘要

This research was for the fundamental understanding and theoretical design of novel nanostructured semiconductor materials with a potential impact in the areas of thermoelectrics, solar energy, and the role of impurities and embedded nanoparticles. The most challenging phase of the theoretical research was attacked so as to help understand the underlying fundamental electronic structures, find the key mechanism, and finally suggest design principles for desirable thermoelectric and solar energy materials. This involves developing new insights via theoretical calculations for interfaces, nanostructures, and defect structures including important refinements for electronic structures such as screened exchange (sX)-LDA.