Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session J52: Oxide Films, Surfaces, and Interfaces
2:30 PM–5:18 PM,
Tuesday, March 3, 2020
Room: Mile High Ballroom 1E
Sponsoring
Unit:
DCMP
Chair: Wennie Wang, University of Chicago
Abstract: J52.00005 : Surface and Interface Energetics of Pyrite-type Materials*
Presenter:
Joseph Minnich
(Department of Physics, American University)
Authors:
Joseph Minnich
(Department of Physics, American University)
Andrew O'Hara
(Department of Physics and Astronomy, Vanderbilt University)
Sokrates T Pantelides
(Department of Physics and Astronomy, Vanderbilt University)
elements with potential applications in photovoltaics, catalysis, and spintronics. While the surface
properties of FeS2 have received significant attention in the literature, less is known about the surface
properties of other pyrite-type materials like CoS2 as well as the interfaces between these materials. In this
work, we perform calculations using density functional theory (DFT) to gain insight into the surface and
interface energetics of these pyrite materials. Specifically, we compute the energies for several low-index
surface orientations with different surface terminations (i.e., sulfur-rich to sulfur-poor). We compare the
minimal surface energy and interface energy between the two materials along these directions. Extending
the basic surface characterization, we also include the effects of ligands bound to these surfaces. The
results provide insights concerning the observed epitaxy of these materials in hybrid nanoparticle
experiments and provide guidance for additional experiments regarding the growth of structures utilizing
these materials.
*J. M. was supported by NSF REU grant 1852158. A.O. and S.T.P. were supported by DOE grant
DE-FG02-09ER46554.
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