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    Vol 1(1), 2014
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  • Know Res., 2014, 1(1),  pp 1-11  


    Research Article

    New Compounds Based on Phenylenevinylene for Photovoltaic Application

  • Aziz El alamy1, Amina Amine1, Si Mohamed Bouzzine2,3, Mohamed Hamidi3 and Mohammed Bouachrine*4
  • 1 LCBAE/CMMBA, Faculty of Science, Moulay Ismail University, Meknes, Morocco
    2 Centre R?gional des M?tiers d?Education et de Formation, BP 8, Errachida, Morocco
    3 Equipe d?Electrochimie et Environnement, Facult? des Sciences et Techniques, Universit? Moulay Isma?l, B.P. 509 Boutalamine, Errachidia, Morocco
    4 ESTM, Moulay Ismail University, Meknes, Morocco
  • Abstract

    The research on the low gap of organic π-conjugated molecules has become one of the most interesting topics in the fields of chemistry. In this work, detailed study using the DFT method on eleven (-conjugated compounds based on phenylenevinylene is reported. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at the B3LYP level with a 6?31G (d) basis set. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials are discussed to investigate the relationship between molecular structure and optoelectronic properties. Theoretical knowledge of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the components is basic in studying organic solar cells, so the HOMO, LUMO, gap energy and the open-circuit voltage (Voc) of the studied compounds are calculated and discussed. These properties suggest these materials as good candidates for use in organic solar cells


    π -Conjugated molecules, DFT, phenylenevinyle

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