Exploring the potential of Sn-Ge based hybrid organic-inorganic perovskites: A density functional theory based computational screening study

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dc.authoridTekin, Emine/0000-0001-5108-3772
dc.authoridTekin, Adem/0000-0002-0123-4197
dc.contributor.authorTekin, Adem
dc.contributor.authorKalpar, Merve
dc.contributor.authorTekin, Emine
dc.date.accessioned2025-10-11T20:48:23Z
dc.date.available2025-10-11T20:48:23Z
dc.date.issued2024
dc.departmentDüzce Üniversitesien_US
dc.description.abstractHybrid organic-inorganic perovskite solar cells have attracted significant attention in the field of optoelectronics due to their exceptional photovoltaic and optoelectronic properties. Although lead (Pb)-based perovskites exhibit the highest power conversion efficiencies, concerns about their toxicity and environmental impact have prompted significant research activities to explore alternative compositions. In this regard, a special emphasis has been devoted to tin (Sn) and germanium (Ge) based perovskites. In order to reveal the full potential of Sn-Ge based perovskites, we computationally screened perovskites with a general formula of A(0.5)A(0.5)' SnyGe1-yX3 (y = 0.00, 0.25, 0.50, 0.75, 1.00) at the density functional theory level, particularly using the HSE06 hybrid functional. By using 18 A/A '-cations, four X-anions, and five different y compositions, a total of 7695 perovskites in cubic (C), orthogonal (O), and tetragonal (T) phases were considered, and the most promising ones have been filtered out based on their formation energy and bandgap. More specifically, 596, 525, and 542 C-, O-, and T-phase perovskites have been identified with a HSE06 bandgap range of 1.0-2.0 eV. While the Sn1.00Ge0.00 composition was dominated for both C- and O-phases, for the T-phase, a higher number of promising perovskites were obtained with the Sn0.75Ge0.25 composition. It has also been found that Sn-rich perovskites exhibit more favorable bandgap characteristics compared to Ge-rich ones. FA, MS, MA, K, Cs, and Rb are the most favored A/A '-cations in these promising perovskites. Moreover, I- overwhelmingly prevails as the dominant anion. Further experimental validation may uncover the true capabilities and practical applicability of these promising perovskites.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [TUEBIdot;TAK-220N317, 120N515]en_US
dc.description.sponsorshipNational Center for High Performance Computing of Turkey (UHeM) [1002132012]en_US
dc.description.sponsorshipHigh Performance and Grid Computing Center (TRUBA resources)en_US
dc.description.sponsorshipInformatics Institute of Idot;stanbul Technical Universityen_US
dc.description.sponsorshipTUEBIdot;TAK ULAKBIdot;Men_US
dc.description.sponsorshipThis work was financially supported by the Scientific and Technological Research Council of Turkey (Grant Nos. TUEB & Idot;TAK-220N317 and 120N515). Computing resources are provided by the National Center for High Performance Computing of Turkey (UHeM), under Grant No. 1002132012, TUEB & Idot;TAK ULAKB & Idot;M, High Performance and Grid Computing Center (TRUBA resources), and Informatics Institute of & Idot;stanbul Technical University.en_US
dc.identifier.doi10.1063/5.0220297
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.issue7en_US
dc.identifier.pmid39167549en_US
dc.identifier.scopus2-s2.0-85202002503en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1063/5.0220297
dc.identifier.urihttps://hdl.handle.net/20.500.12684/21896
dc.identifier.volume161en_US
dc.identifier.wosWOS:001295398300002en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAip Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzKA_WOS_20250911
dc.titleExploring the potential of Sn-Ge based hybrid organic-inorganic perovskites: A density functional theory based computational screening studyen_US
dc.typeArticleen_US

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