Academic Journal
Benchmark thermodynamic analysis of methylammonium lead iodide decomposition from first principles
| العنوان: | Benchmark thermodynamic analysis of methylammonium lead iodide decomposition from first principles |
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| المؤلفون: | Douglas Heine, Hui-Chia Yu, Volker Blum |
| المصدر: | JPhys Energy, Vol 6, Iss 1, p 015015 (2023) |
| بيانات النشر: | IOP Publishing, 2023. |
| سنة النشر: | 2023 |
| المجموعة: | LCC:Production of electric energy or power. Powerplants. Central stations LCC:Renewable energy sources |
| مصطلحات موضوعية: | perovskites, density functional theory, thermodynamic stability, methylammonium lead iodide, Production of electric energy or power. Powerplants. Central stations, TK1001-1841, Renewable energy sources, TJ807-830 |
| الوصف: | Hybrid organic–inorganic perovskites (HOIPs) such as methylammonium lead iodide (MAPbI _3 ) are promising candidates for use in photovoltaic cells and other semiconductor applications, but their limited chemical stability poses obstacles to their widespread use. Ab initio modeling of finite-temperature and pressure thermodynamic equilibria of HOIPs with their decomposition products can reveal stability limits and help develop mitigation strategies. We here use a previously published experimental temperature-pressure equilibrium to benchmark and demonstrate the applicability of the harmonic and quasiharmonic approximations, combined with a simple entropy correction for the configurational freedom of methylammonium cations in solid MAPbI _3 and for several density functional approximations, to the thermodynamics of MAPbI _3 decomposition. We find that these approximations, together with the dispersion-corrected hybrid density functional HSE06, yield remarkably good agreement with the experimentally assessed equilibrium between T = 326 K and T = 407 K, providing a solid foundation for future broad thermodynamic assessments of HOIP stability. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2515-7655 |
| Relation: | https://doaj.org/toc/2515-7655 |
| DOI: | 10.1088/2515-7655/ad139d |
| URL الوصول: | https://doaj.org/article/a81d79d91ead4774a035d8d36bcb5d6c |
| رقم الانضمام: | edsdoj.81d79d91ead4774a035d8d36bcb5d6c |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 25157655 |
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| DOI: | 10.1088/2515-7655/ad139d |