Ninis, OuafaeEl Kharrim, AbderrahmanAgda, FatimaNebbach, DiaeKaya, SavasAbarkan, MustaphaBouachrine, Mohammed2024-10-262024-10-2620230022-28601872-8014https://doi.org/10.1016/j.molstruc.2023.135332https://hdl.handle.net/20.500.12418/30514Materials with pi-conjugated system can absorb sunlight, create photo-generated current or even produce light. The easiness of its manipulation combined with cheap process has made organic components pro-vide a new attractive field for electronic materials research. This paper presents computational study of pi-conjugated oligomers structure. In this regard, we used density functional theory (DFT) calculations to analyze the geometry of oligomers based of EDOT (3,4-ethylen dioxythiophen) and VC (vinyl-carbazol). The band gap with simulated spectra (UV-Vis spectra, emission spectra) and several photovoltaic proper-ties like open-circuit photovoltage (Voc) and light harvesting efficiency (LHE) are predicted and discussed for giving theoretical knowledge of studied compound efficacity in photovoltaic applications.(c) 2023 Elsevier B.V. All rights reserved.en10.1016/j.molstruc.2023.135332info:eu-repo/semantics/closedAccessBulk heterojunctionOrganic semi-conductorsEthylen-dioxy-thiophenDensity Functional theoryArticle12842-s2.0-85150438182Q2WOS:000967437900001Q2