Hybrid organic semiconductors including chalcogen atoms in π-conjugated skeletons. Tuning of optical, redox, and vibrational properties by heavy atom conjugation

Juan Casado, María Moreno Oliva, Mari C.Ruiz Deleado, Rocío Ponce Ortiz, J. Joaquín Quirante, Juan T.López Navarrete, Kazuo Takimiya, Tetsuo Otsubo

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

In this work, the interactions between heteroatoms (S, Se, and Te) and conjugated skeletons are analyzed. The study is carried out by using electronic absorption and fluorescence spectroscopies, electrochemistry, vibrational Raman spectroscopy, and theoretical calculations in the framework of DFT and TD-DFT theories. Optical spectra are described in terms of one-electron promotions between orbitals around the energy gap. Electrochemistry, in the framework of the Koopman's approach, is also interpreted. The vibrational Raman spectra are assigned to molecular modes and the evolution changing the heteroatom is addressed and an effective tuning of these properties is found. Part of this modulation is associated with local electronic interactions depending on the relative S, Se, and Te electronegativities. Unconventional long-range heteroatom-heteroatom interactions have been proposed which arise from the existence of effective π-conjugated channels. The molecular level understanding of structure-property relationships in these organic/inorganic semiconductors are of great interest in the interdisciplinary area of material science.

Original languageEnglish
Pages (from-to)7422-7430
Number of pages9
JournalJournal of Physical Chemistry A
Volume110
Issue number23
DOIs
Publication statusPublished - 2006 Jun 15
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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