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Structural, Electrical, and Electromechanical Properties of Inverse Hybrid Perovskites from First-Principles: The Case of (CH3NH3)3OI

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [3];  [3]
  1. Univ. of South Florida, Tampa, FL (United States); University of South Florida
  2. Univ. of South Florida, Tampa, FL (United States); Bhabha Atomic Research Centre (BARC), Mumbai (India)
  3. Univ. of South Florida, Tampa, FL (United States)
+ Show Author Affiliations
Inverse-hybrid perovskites (IHPs) with large polarization have recently been predicted from first-principles computations. Here, we use one representative from the IHP class of materials, (CH3NH3)3OI (MA3OI), to propose a route to the first-principles prediction of structural and electrical properties, such as polarization, polarization reversibility, and the associated coercive field for hybrid organic–inorganic perovskites. The route relies on the construction of the polarization reversal path that models experimental measurements. Such a path was found to play an important role in the ground-state search as well as in the identification of competing structural variations. The latter is believed to be the origin of the structural disorder that is characteristic of hybrid organic–inorganic perovskites. The application of such an approach to MA3OI leads to the prediction of several structural variations that are expected to result in a structurally disordered phase above 766 K and of the polar ground state with a polarization of 25.3 μC/cm2 that is reversible with the application of an electric field. The upper estimate for the coercive field associated with homogeneous polarization reversal is 6.9 GV/m. The piezoelectric constants of MA3OI are predicted to be an order of magnitude smaller in comparison with a prototypical inorganic ferroelectric PbTiO3; however, the low symmetry of the MA3OI structure yields finite values for all components of the piezoelectric tensor. The polarization in MA3OI is tunable by the epitaxial strain (11.5% change under 5% epitaxial strain), although less so as compared with PbTiO3.
Research Organization:
Univ. of South Florida, Tampa, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0005245
OSTI ID:
1781638
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 16 Vol. 125; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical structure
Energy
Perovskites
Piezoelectrics
Polarization