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Rational Design of Non-Centrosymmetric Hybrid Halide Perovskites

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dc.contributor.author CHAKRABORTY, RAYAN en_US
dc.contributor.author RAJPUT, PARIKSHIT KUMAR en_US
dc.contributor.author ANILKUMAR, GOKUL M. en_US
dc.contributor.author MAQBOOL, SHABNUM en_US
dc.contributor.author Das, Ranjan en_US
dc.contributor.author RAHMAN, ATIKUR en_US
dc.contributor.author MANDAL, PANKAJ en_US
dc.contributor.author NAG, ANGSHUMAN en_US
dc.date.accessioned 2023-01-31T09:21:46Z
dc.date.available 2023-01-31T09:21:46Z
dc.date.issued 2023-01 en_US
dc.identifier.citation Journal of the American Chemical Society, 145(2), 1378–1388. en_US
dc.identifier.issn 0002-7863 en_US
dc.identifier.issn 1520-5126 en_US
dc.identifier.uri https://doi.org/10.1021/jacs.2c12034 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/7579
dc.description.abstract Structural non-centrosymmetry in semiconducting organic–inorganic hybrid halide perovskites can introduce functionalities like anomalous photovoltaics and nonlinear optical properties. Here we introduce a design principle to prepare Pb- and Bi-based two- and one-dimensional hybrid perovskites with polar non-centrosymmetric space groups. The design principle relies on creating dissimilar hydrogen and halogen bonding non-covalent interactions at the organic–inorganic interface. For example, in organic cations like I–(CH2)3–NH2(CH3)+ (MIPA), −CH3 is substituted by −CH2I at one end, and −NH3+ is substituted by −NH2(CH3)+ at the other end. These substitutions of two −H atoms by −I and −CH3 reduce the rotational symmetry of MIPA at both ends, compared to an unsubstituted cation, for example, H3C–(CH2)3–NH3+. Consequently, the dissimilar hydrogen–iodine and iodine–iodine interactions at the organic–inorganic interface of (MIPA)2PbI4 2D perovskites break the local inversion symmetries of Pb–I octahedra. Owing to this non-centrosymmetry, (MIPA)2PbI4 displays visible to infrared tunable nonlinear optical properties with second and third harmonic generation susceptibility values of 5.73 pm V–1 and 3.45 × 10–18 m2 V–2, respectively. Also, the single crystal shows photocurrent on shining visible light at no external bias, exhibiting anomalous photovoltaic effect arising from the structural asymmetry. The design strategy was extended to synthesize four new non-centrosymmetric hybrid perovskite compounds. Among them, one-dimensional (H3N–(CH2)3–NH(CH3)2)BiI5 shows a second harmonic generation susceptibility of 7.3 pm V–1 and a high anomalous photovoltaic open-circuit voltage of 22.6 V. en_US
dc.language.iso en en_US
dc.publisher American Chemical Society en_US
dc.subject Cations en_US
dc.subject Crystal structure en_US
dc.subject Noncovalent interactions en_US
dc.subject Nonlinear optics en_US
dc.subject Perovskites en_US
dc.subject 2023-JAN-WEEK3 en_US
dc.subject TOC-JAN-2023 en_US
dc.subject 2023 en_US
dc.title Rational Design of Non-Centrosymmetric Hybrid Halide Perovskites en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.contributor.department Dept. of Physics en_US
dc.identifier.sourcetitle Journal of the American Chemical Society en_US
dc.publication.originofpublisher Foreign en_US


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