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Exploring the Limits of Three-Dimensional Perovskites: The Case of FAPb1–xSnxBr3 AITranslate

Ambra Pisanu; Arup Mahata; Edoardo Mosconi; Maddalena Patrini; Paolo Quadrelli; Chiara Milanese; Filippo De Angelis; Lorenzo Malavasi;
Department of Chemistry and INSTM, Viale Taramelli 16;Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO);Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO);Department of Physics and CNISM, Via Bassi 6;Department of Chemistry and INSTM, Viale Taramelli 16;Department of Chemistry and INSTM, Viale Taramelli 16;Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO);Department of Chemistry and INSTM, Viale Taramelli 16
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Abstract AITranslate

Metal halide perovskites based on formamidinium (FA) show interesting properties compared to methylammonium (MA) compounds. The larger molecular size of FA compared to that of MA leads, however, to a structural instability in FAPbI3, placing FA at the border of tolerance factor for three-dimensional (3D) lead iodide perovskites. Because of the huge interest in mixed Sn/Pb perovskites, here we investigate FAPb1–xSnxBr3 perovskites in a full compositional range (0 ≤ x ≤ 1). We find a non-monotonic band gap evolution with increasing Sn content, which, through first-principles computational analyses, we relate to a distorted structure that dynamically averages to a cubic phase, as determined by X-ray diffraction. The large FA cation induces an instantaneous structure made by partly decoupled SnBr3 units, which leads to the observed band gap opening. FASnBr3 thus likely represents a limit compound of 3D perovskites. Intermediate FAPb1–xSnxBr3 compositions maintain a band gap of ∼1.8 eV up to 85% Sn content, making them interesting candidates for applications in tandem devices.

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DOI：https://doi.org/10.1021/acsenergylett.8b00615

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Citation Information:

Metal halide perovskites based on formamidinium (FA) show interesting properties compared to methylammonium (MA) compounds. The larger molecular size of FA compared to that of MA leads, however, to a structural instability in FAPbI3, placing FA at the border of tolerance factor for three-dimensional (3D) lead iodide perovskites. Because of the huge interest in mixed Sn/Pb perovskites, here we investigate FAPb1–xSnxBr3 perovskites in a full compositional range (0 ≤ x ≤ 1). We find a non-monotonic band gap evolution with increasing Sn content, which, through first-principles computational analyses, we relate to a distorted structure that dynamically averages to a cubic phase, as determined by X-ray diffraction. The large FA cation induces an instantaneous structure made by partly decoupled SnBr3 units, which leads to the observed band gap opening. FASnBr3 thus likely represents a limit compound of 3D perovskites. Intermediate FAPb1–xSnxBr3 compositions maintain a band gap of ∼1.8 eV up to 85% Sn content, making them interesting candidates for applications in tandem devices.

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GB/T 7714-2015 [1] Ambra Pisanu, Arup Mahata, Edoardo Mosconi, et al. ACS Energy Letters, 2018(3). DOI:10.1021/acsenergylett.8b00615.
MLA [1] Ambra Pisanu, et al., ACS Energy Letters, no. 3, 2018, https://doi.org/10.1021/acsenergylett.8b00615.
APA [1] Ambra Pisanu, Arup Mahata, Edoardo Mosconi, Maddalena Patrini, Paolo Quadrelli, Chiara Milanese, Filippo De Angelis, & Lorenzo Malavasi. (2018). ACS Energy Letters(3). https://doi.org/10.1021/acsenergylett.8b00615
IEEE [1] Ambra Pisanu, Arup Mahata, Edoardo Mosconi, Maddalena Patrini, Paolo Quadrelli, Chiara Milanese, Filippo De Angelis, and Lorenzo Malavasi, ACS Energy Letters, no. 3, 2018, doi: 10.1021/acsenergylett.8b00615.