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E u r o p e a n C o n g r e s s o n
Advanced Chemistry
Advanced Chemistry 2018
J u l y 1 2 - 1 3 , 2 0 1 8
P a r i s , F r a n c e
Page 30
Journal of Organic & Inorganic Chemistry
ISSN: 2472-1123
T
wo-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 material 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. Most remarkably, we, for the first time, reveal an
effective design rule for 2D electrides. We then discover another new class
of electrides, the first electride with nontrivial band topology, based on 1D
building block by coupling materials database searches and first-principles-
calculations-based analysis. This new class of electrides, composed of 1D
nanorod building blocks, has crystal structures that mimic β-TiCl
3
with the
position of anions and cations exchanged. Unlike the weakly coupled nanorods
of β-TiCl
3
, Cs
3
O and Ba
3
N retain 1D anionic electron along the hollow inter-
rod sites; additionally, strong inter-rod interaction in C
3
O and Ba
3
N induces
band inversion in a 2D superatomic triangular lattice, resulting in Dirac nodal
lines. Our work represents an important scientific advancement over previous
knowledge of realizing electrides in terms of both materials and design
principles, and should interest the communities of catalytic chemistry, surface
physics, and structural chemistry, as well as the related engineering disciplines.
Biography
Mina Yoon has received her PhD degree in Theoretical Con-
densed Matter Physics from Michigan State University. She is
a Research Scientist at ORNL and a joint Professor of Physics
at UTK. She is a recipient of a Max Planck Fellowship and the
Lee Hsun Young Scientist Award from the Institute of Metal Re-
search, Chinese Academy of Science. She has published more
than 75 journal papers and has been serving as an Editorial
Board Members of international journals and organizer of var-
ious international conferences/workshops.
myoon@ornl.govFirst-principles materials by design for
thermodynamically stable low-dimensional electrides
Mina Yoon
CNMS-ORNL, Tennessee, USA
University of Tennessee, Tennessee, USA
Mina Yoon, J Org Inorg Chem 2018, Volume: 4
DOI: 10.21767/2472-1123-C2-005