A comprehensive theoretical study of diisopropylammonium iodide (dipaI): intermolecular, electronic, and NLO perspectives

Ekramul Kabir (), Abdul Ashik Khan, Narendra Nath Ghosh and Mamataj Khatun
Additional contact information
Ekramul Kabir: Darjeeling Govt. College, Department of Physics
Abdul Ashik Khan: Darjeeling Govt. College, Department of Chemistry
Narendra Nath Ghosh: Pakuahat A.N.M. High School, Department of Chemistry
Mamataj Khatun: New-Integrated Govt School (E.M)

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 12, 1-13

Abstract: Abstract 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. Graphical abstract

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-01102-1 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:12:d:10.1140_epjb_s10051-025-01102-1

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-01102-1

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().