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  4. Experimental absence of the non-perovskite ground state phases of MaPbI₃ explained by a Funnel Hopping Monte Carlo study based on a neural network potential
 
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Experimental absence of the non-perovskite ground state phases of MaPbI₃ explained by a Funnel Hopping Monte Carlo study based on a neural network potential

Date Issued
2023-01-01
Author(s)
Finkler, Jonas A.
Goedecker, Stefan  
DOI
10.1039/d2ma00958g
Abstract
Methylammonium lead iodide is a material known for its exceptional opto-electronic properties that make it a promising candidate for many high performance applications, such as light emitting diodes or solar cells. A recent computational structure search revealed two previously unknown non-perovskite polymorphs, that are lower in energy than the experimentally observed perovskite phases. To investigate the elusiveness of the non-perovskite phases in experimental studies, we extended our Funnel Hopping Monte Carlo (FHMC) method to periodic systems and performed extensive MC simulations driven by a machine learned potential. FHMC simulations that also include these newly discovered non-perovskite phases show that above temperatures of 200 K the perovskite phases are thermodynamically preferred. A comparison with the quasi-harmonic approximation highlights the importance of anharmonic effects captured by FHMC.
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