https://doi.org/10.1140/epjb/s10051-025-01102-1
Research - Condensed Matter
A comprehensive theoretical study of diisopropylammonium iodide (dipaI): intermolecular, electronic, and NLO perspectives
1
Department of Physics, Darjeeling Govt. College, 734101, Darjeeling, West Bengal, India
2
Department of Chemistry, Darjeeling Govt. College, 734101, Darjeeling, West Bengal, India
3
Department of Chemistry, Pakuahat A.N.M. High School, 732138, Malda, West Bengal, India
4
New-Integrated Govt School (E.M), 733134, Raiganj, Uttar Dinajpur, West Bengal, India
Received:
16
June
2025
Accepted:
20
November
2025
Published online:
1
December
2025
In this study, we report the comprehensive characterization of a novel organic ferroelectric material, diisopropylammonium iodide (dipaI), highlighting its promising applications in next-generation optoelectronic and non-linear optical devices. This study delivers an extensive examination of the organic ferroelectric dipaI through density functional theory (DFT). A multifaceted investigation encompassing Hirshfeld surface analysis, frontier molecular orbital (HOMO–LUMO) mapping, and hyperpolarizability calculations has been undertaken to explore the compound’s intermolecular interactions, electronic properties, and non-linear optical response. The hyperpolarizability of dipaI is investigated, highlighting its potential for optoelectronic applications due to its significant non-linear optical response. The frontier orbital analysis (HOMO–LUMO) provides valuable insights into charge distribution within the molecule, while evaluations of optical behavior highlight its potential applications in optoelectronics. The findings from this theoretical analysis affirm dipaI’s promise in materials science, especially for use in electronic and photonic devices.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
