When: Feb 28 2024 @ 3:00 PM
Where: Maryland Hall Room 110
Maryland Hall Room 110

Dr. Emmanouil Kioupakis will visit Maryland Hall Room 110 to Computational characterization and discovery of semiconductors and high-entropy materials. Don’t miss his presentation on February 28th at 3pm.

abstract: Computational characterization and discovery of semiconductors and high-entropy materials through first-principles calculations of defect properties

Defects and dopants play a crucial role in the operation of semiconductor devices: dopants provide the charge carriers that conduct electricity, while mid-gap states generated by defects can cause leakage in dielectrics. Understanding the atomic structure and electronic properties of defects is essential for the development of new materials with targeted properties that surpass the current state of the art in device technology. Recent advances in methodologies, software, and high-performance computing have enabled first-principles calculations for realistic defects in materials that can accelerate the development of new compounds with superior properties.

In this talk, I will discuss how atomistic calculations enhance our understanding of defects and dopants in semiconductors and electronic oxides. I will present insights obtained from atomistic calculations on the inherent limitations of Ga2O3 as an ultra-wide-band-gap semiconductor in power-electronic applications. In contrast, I will showcase our recent discovery of rutile GeO2 as a superior alternative material with higher electrical and thermal conductivity and ambipolar dopability, which can potentially outperform all current ultra-wide-band-gap technologies. Furthermore, I will present our research on defects in high-entropy oxides, which has led to the identification of local composition motifs that can predict the likelihood of defect formation. In addition, I will present our discovery of a new class of high-entropy chalcogenide semiconductors that are stabilized by the configurational entropy of both the cation and the anion sublattices and that exhibit ambipolar dopability. Our work exemplifies the substantial impact of predictive atomistic calculations in modern materials science research, paving the way for the development of electronic materials with targeted properties.


Emmanouil (Manos) Kioupakis is a Professor of Materials Science and Engineering and of Applied Physics, and the Karl F. and Patricia J. Betz Family Faculty Scholar at the University of Michigan. His work focuses on the development and application of first-principles computational methods for the theoretical characterization and computational discovery of novel electronic materials. He has been awarded the National Science Foundation CAREER award, the Jon R. and Beverly S. Holt Award for Excellence in Teaching, and the 1938E Award by the College of Engineering of the University of Michigan