Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session X13: 2D Materials (General) -- Mechanical Properties and Phases
8:00 AM–11:00 AM,
Friday, March 8, 2019
BCEC
Room: 153B
Sponsoring
Unit:
DMP
Chair: Niyaz Beysengulov, Michigan State Univ
Abstract: X13.00012 : The governing role of interlayer chemical bonding in polar properties of the van-der-Waals ferroelectric CuInP2S6*
10:12 AM–10:24 AM
Presenter:
John Brehm
(Vanderbilt University)
Authors:
John Brehm
(Vanderbilt University)
Marius Chyasnavichus
(Oak Ridge National Lab)
Sabine Neumayer
(Oak Ridge National Lab)
Nina Balke
(Oak Ridge National Lab)
Michael Susner
(Air Force Research Laboratory)
Michael A McGuire
(Oak Ridge National Lab)
Panchapakesan Ganesh
(Oak Ridge National Lab)
Petro Maksymovych
(Oak Ridge National Lab)
Sokrates T Pantelides
(Vanderbilt University)
Copper indium thiophosphate (CuInP2S6) is a van-der-Waals (vdW) layered crystal that is ferrielectric below room temperature. It has unusual properties, including a negative longitudinal piezoelectric coefficient whose atomistic origin remains unknown. In this talk, we present the results of density functional theory calculations which show that the potential energy for Cu displacement away from the centrosymmetric position has two distinct minima in each longitudinal direction instead of the usual one, with stable positions within the layer as well as in the vdW gap. The two minima correspond to two structural phases with distinct polarizations, which is corroborated by piezoresponse force microscopy experimental data. The anharmonicity of the potential governing Cu displacements yields a negative piezoresponse in one of the phases. At the same time, the potential is strongly influenced by strain and the corresponding width of the vdW gap, rendering CuInP2S6 a rare example of a uniaxial non-zero-polarization multi-well ferroelectric, with new potential for both fundamental studies and prospective applications.
*U.S. DoE grant DE-FG02-09ER46554.
Basic Energy Sciences, US Department of Energy. Laboratory Directed R&D at ORNL
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