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Experimental absence of the non-perovskite ground state phases of MaPbI 3 explained by a Funnel Hopping Monte Carlo study based on a neural network potential.
- Source :
-
Materials advances [Mater Adv] 2022 Nov 17; Vol. 4 (1), pp. 184-194. Date of Electronic Publication: 2022 Nov 17 (Print Publication: 2023). - Publication Year :
- 2022
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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.<br />Competing Interests: There are no conflicts to declare.<br /> (This journal is © The Royal Society of Chemistry.)
Details
- Language :
- English
- ISSN :
- 2633-5409
- Volume :
- 4
- Issue :
- 1
- Database :
- MEDLINE
- Journal :
- Materials advances
- Publication Type :
- Academic Journal
- Accession number :
- 36685989
- Full Text :
- https://doi.org/10.1039/d2ma00958g