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Efficient Ruddlesden-popper (RP) perovskites as electron selective layers yielding over 20 % efficiency in MAPb(I1-xClx)3 based organic-inorganic perovskite solar cells: A DFT and SCAPS-1D investigations
Luleå University of Technology, Department of Computer Science, Electrical and Space Engineering, Embedded Internet Systems Lab. Department of Physics and Astronomy, “Galileo Galilei”, University of Padova, Italy; INFN, Sezione di Padova, Padova, Italy; Universal Scientific Education and Research Network, Italy.ORCID iD: 0009-0001-3665-9507
Luleå University of Technology, Department of Computer Science, Electrical and Space Engineering, Embedded Internet Systems Lab. Department of Physics and Astronomy, “Galileo Galilei”, University of Padova, Italy; INFN, Sezione di Padova, Padova, Italy; Universal Scientific Education and Research Network, Italy.ORCID iD: 0000-0002-1659-8727
Luleå University of Technology, Department of Computer Science, Electrical and Space Engineering, Embedded Internet Systems Lab.ORCID iD: 0000-0001-5662-825X
Institute of Physics, Bahauddin Zakariya University, Multan, Pakistan.
2025 (English)In: Computational Condensed Matter, ISSN 2352-2143, Vol. 43, article id e01041Article in journal (Refereed) Published
Abstract [en]

The electron transport layer (ETL) is linchpin in perovskite solar cells (PSCs). It offers potent and discriminatory electron elicitation, minute resistivity, and lofty strength along with optimal device performance. In this study combined DFT and SCAPS-1D framework are used to investigate the optimized designs of CH3NH3Pb(I1-xClx)3 organic-inorganic perovskite-based solar cells. The analysis of structural stability, mechanical strength and optoelectronic traits was done by employing first-principle calculations with three different exchange-correlation functionals for A2SnO4(A = Sr, Ba) Ruddlesden-popper (RP) compounds. SCAPS-1D was used to analyze device performance by employing different ETLs in PSC architecture. The structural analysis reveal that Sr2SnO4 possesses a more stable structure in tetragonal phase with space group I4/mmm (139) than Ba2SnO4. Mechanical stability is corroborated through the reckoning of elastic constants, with Sr-based RP perovskite showing better mechanical properties as compared to Ba-based RP perovskite enunciating it auspicious for device fabrication. Electronic properties, analyzed through the band structure (BS) and density of state (DOS), confirm the semiconducting nature of both materials, with indirect band gap of 4.59 eV (Ba2SnO4) and 4.21 eV (Sr2SnO4). The optical analysis has stipulated that both materials are found to be good absorbers of ultraviolet (UV) radiation. An optimized device FTO/Sr2SnO4/MAPb(I1-xClx)3/Cu2O/Au is contemplated here with an open-circuit voltage (Voc) of 1.257 V, a short-circuit current (Jsc) of 23.06 mA/cm2, fill factors (FF) of 83.57 %, and a theoretical power conversion efficiency (PCE) of 24.25 %. Overall, our findings reveal that Sr2SnO4 RP material have promising and potential features as a novel ETL material for employment in organic-inorganic PSC as a source of renewable energy.

Place, publisher, year, edition, pages
Elsevier, 2025. Vol. 43, article id e01041
Keywords [en]
Organic-inorganic perovskite solar cells, SCAPS-1D, DFT, ETLs, Photovoltaics
National Category
Materials Chemistry
Research subject
Machine Learning
Identifiers
URN: urn:nbn:se:ltu:diva-112420DOI: 10.1016/j.cocom.2025.e01041Scopus ID: 2-s2.0-105001806846OAI: oai:DiVA.org:ltu-112420DiVA, id: diva2:1952287
Funder
Knut and Alice Wallenberg FoundationLuleå University of Technology, LTU-1855-2023
Note

Validerad;2025;Nivå 1;2025-04-15 (u5);

Full text license: CC BY 4.0;

Available from: 2025-04-15 Created: 2025-04-15 Last updated: 2025-05-14Bibliographically approved

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Awais, MuhammadDorigo, TommasoSandin, Fredrik

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