DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities

Ninis O., El kharrim A., Agda F., Nebbach D., KAYA S., Abarkan M., ...Daha Fazla

Journal of Molecular Structure, cilt.1284, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1284
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.molstruc.2023.135332
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: Bulk heterojunction, Organic semi-conductors, Ethylen-dioxy-thiophen, Density Functional theory
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.