NTCDA compounds of optoelectronic interest: Theoretical insights and experimental investigation

Basit Öğe Kaydı
dc.contributor.authorHssain, Ala Hamd
dc.contributor.authorGunduz, Bayram
dc.contributor.authorMajid, Abdul
dc.contributor.authorBulut, Niyazi
dc.date.accessioned2026-08-12T17:36:12Z
dc.date.issued2021
dc.departmentFırat Üniversitesi
dc.description.abstractStructural, electronic, and spectroscopic properties of 1,4,5,8-naphthalene-tetracarboxylic dianhydride organic semiconductor molecule are reported based on experimental and computational methods. The spectroscopic investigations were carried out via H-1 and C-13 NMR chemical shifts and UV-VIS spectroscopy. The effects of solvation of NTCDA molecule into different solvents were investigated to explore the effect of polarities of solvents on the absorption peak of the compound. Positive charges on the Carbon atom side were discovered to be more prominent, leading to the conclusion that the NTCDA molecule could be suited for optoelectronic applications with mid-range optical band gaps.
dc.description.sponsorshipFIRAT University Scientific Research Projects Unit [FF.20.22]
dc.description.sponsorshipThe numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). NB would like to thank FIRAT University Scientific Research Projects Unit (project number: FF.20.22).
dc.identifier.doi10.1016/j.cplett.2021.138918
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.orcid0000-0002-1447-7534
dc.identifier.orcid0000-0003-2863-7700
dc.identifier.orcid0000-0003-0402-4838
dc.identifier.scopus2-s2.0-85112020420
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2021.138918
dc.identifier.urihttps://hdl.handle.net/11508/57840
dc.identifier.volume780
dc.identifier.wosWOS:000691799500007
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260511
dc.subjectNTCDA
dc.subjectBandgap energy
dc.subjectOptoelectronic parameters
dc.subjectDensity functional theory
dc.subjectHartree-Fock
dc.subjectFTIR
dc.subjectUV-Vis
dc.subjectNMR
dc.titleNTCDA compounds of optoelectronic interest: Theoretical insights and experimental investigation
dc.typeArticle

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