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"Low-dimensional electrides with versatile electronic properties"

MATERIALS  SEMINAR
Department of Materials Science & Engineering
Tuesday March 26, 2019
2:15 – 3:15 ~ SERF 307
Please join us for refreshments at 2:10


"Low-dimensional electrides with versatile electronic properties"

Speaker: Dr. Mina Yoon 
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory-Oak Ridge, TN
Department of Physics and Astronomy, University of Tennessee, Knoxville, TN

Abstract:
Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. A realization of electrides containing anionic electrons has been a great challenge because of their thermodynamic stability. For example, experimentally, only a couple of layered nitrides and carbides have been identified as 2D electrides. We developed a materials by design scheme and applied it to the computational exploration of new low-dimensional electrides. Our approach here offers an important alternative that overcomes the current limitation on discovery of new 2D inorganic electrides. By combining the global structure optimization method and first-principles calculations, we identified new thermodynamically stable electrides that are experimentally accessible. We also discover a new class of electrides with nontrivial band topology. Cs3O and Ba3N are for the first time identified as a new class of electrides, consisting of one-dimensional (1D) nanorod building blocks and the first electrides with nontrivial band topology. The new electrides retain 1D anionic electrons along the hollow inter-rod sites; additionally, their strong inter-rod interaction induces band inversion in a 2D super-atomic triangular lattice, resulting in topologically protected quantum states such as Dirac-node lines. We demonstrated a new avenue to discover new electrides and provide new design principles, which will significantly boost the discovery of this new class of material with great technical application.

Biography:
Mina Yoon received her Ph.D. in physics from Michigan State University.  After completing her Ph. D she came to Oak Ridge National Laboratory as a postdoctoral researcher in the condensed matter science division.   Dr. Yoon’s current position is a R & D Scientist with the Center for Nanophase Materials Sciences’ Nanomaterials Theory Institute and she is a joint faculty associate professor in the Department of Physics and Astronomy here at the University of Tennessee.  Prior to her current appointment she held a Max Planck Fellowship in the Theory Department of the Fritz Haber Institute of the Max Planck Society, Berlin, Germany. The primary focus of Dr. Yoon’s research lies in the fundamental understanding of growth mechanisms, novel properties, functionalization, and potential technological applications of surface-based and low-dimensional organic/inorganic hybrid materials.  Her theoretical approach ranges from atomistic modeling by first-principles quantum mechanical approaches and many-body potential approaches, to continuum elasticity theory and phenomenological modeling.
 

Tuesday, March 26 at 2:10pm to 3:15pm

Science and Engineering Research Facility (SERF), 307
1414 Circle Dr, Knoxville, TN 37996

Event Type

Lectures & Presentations

Topic

Engineering

Audience

Current Students, Faculty & Staff

Tags

MSE Seminar

Department

Materials Science and Engineering

Hashtag

#YoonSeminar

Contact Name

Ashley Cole

Contact Email

acole14@utk.edu

Contact Phone

865-974-5336

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