In this work, we compare the existing nonpolarizable force fields developed to study the solid or solution phases of hybrid organic-inorganic halide perovskites with the AMOEBA polarizable force field. The aim is to test whether more computationally expensive polarizable force fields like AMOEBA offer better transferability between solution and solid phases, with the ultimate goal being the study of crystal nucleation, growth, and other interfacial phenomena involving these ionic compounds. In the context of hybrid perovskites, AMOEBA force field parameters already exist for several elements in solution, and we decided to leave them unchanged and to only parameterize the missing ones (Pb2+ and CH3NH3+ ions) in order to maximize transferability and avoid overfitting to the specific examples studied here. Overall, we find that AMOEBA yields accurate hydration free energies (within 5%) for typical ionic species while showing the correct ordering of stability for the different crystal polymorphs of CsPbI3 and CH3NH3PbI3. Although the existing parameters do not accurately reproduce all transition temperatures and lattice parameters, AMOEBA offers better transferability between solution and solid states than existing nonpolarizable force fields.
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14 January 2020
Research Article|
January 13 2020
Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution
Special Collection:
Lead Halide Perovskites
P. V. G. M. Rathnayake
;
P. V. G. M. Rathnayake
a)
1
ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Sydney
, Sydney, New South Wales 2006, Australia
a)Author to whom correspondence should be addressed: asaph.widmer-cooper@sydney.edu.au
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Stefano Bernardi;
Stefano Bernardi
1
ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Sydney
, Sydney, New South Wales 2006, Australia
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Asaph Widmer-Cooper
Asaph Widmer-Cooper
a)
1
ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Sydney
, Sydney, New South Wales 2006, Australia
2
The University of Sydney Nano Institute, University of Sydney
, Sydney, New South Wales 2006, Australia
a)Author to whom correspondence should be addressed: asaph.widmer-cooper@sydney.edu.au
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a)Author to whom correspondence should be addressed: asaph.widmer-cooper@sydney.edu.au
Note: This paper is part of the JCP Special Topic on Lead Halide Perovskites.
J. Chem. Phys. 152, 024117 (2020)
Article history
Received:
October 15 2019
Accepted:
December 26 2019
Citation
P. V. G. M. Rathnayake, Stefano Bernardi, Asaph Widmer-Cooper; Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution. J. Chem. Phys. 14 January 2020; 152 (2): 024117. https://doi.org/10.1063/1.5131790
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