Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 14, Pages 6922-6932Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp112165r
Keywords
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Funding
- Consejeria de Innovacion
- Ciencia y Empresa
- Junta de Andalucia [PAI-FQM 337, FQM-P06-01864]
- Unidad Asociada CSIC-Universidad de Jaen
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The geometries and electronic properties of a series of pi-conjugated oligomers, as possible precursors of n-type materials, have been studied with the help of density functional theory. The selected compounds are based on phenylethynylene moieties alternated with thieno-acene units containing up to four fused thiophene rings, PhEtTx=1-4. The optoelectronic properties and conducting capability were investigated through the HOMO -> LUMO excitation energies, LUMO energy levels, electron affinities, intramolecular reorganization energies, and electronic coupling. All studied properties agree that oligomers based on PhEtTx=1-4 show adequate values concerning electron affinities, LUMO levels, and intramolecular reorganization energy to be considered n-type semiconductor candidates. Besides, the optical bandgaps are close to 2 eV, which is the threshold for a material to be considered as potentially suitable in the field of solar cells.
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