article · Journal of Molecular Structure
Materials with π-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 provide a new attractive field for electronic materials research. This paper presents computational study of π-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 properties 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.
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DOI: 10.1016/j.molstruc.2023.135332
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