MEMS Seminar Series: Semiconductor Design From First Principles: Doping, Alloying and Disorder

Apr 4

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Monday, April 4, 2016 - 12:00pm to 1:00pm


Stephan Lany Ph.D.

Future innovations in renewable energy generation will require the discovery and design of novel materials. However, new candidates often compete with fairly well established technologies, and the bar for making an impact in real world applications is set high. While computational databases provide more and more basic materials properties, "design" ultimately means to achieve a number of specific properties simultaneously. More often than not, this goal requires starting from a well-chosen entry point material, such as a compound with a certain stoichiometry, then deliberately manipulating and optimizing the properties. Combining electronic structure and supercell calculations, we guide materials design through first principles computations. Examples include the defect equilibria for n-type doping in the ultra-wide-gap semiconductor Ga2O3, the phase diagram of hetero-structural MnO-ZnO alloys for solar water splitting, and disorder in complex photovoltaic compounds such as Cu2SnS3 and Cu2ZnSnS4.