Optoelectronic and Charge Transport Properties of Oligomers Based on Phenylethynylene Units Linked to Thieno-acenes: A DFT Study
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- 作者：Gregorio Garci虂a ; Andre虂s Garzo虂n ; Jose虂 Manuel Granadino-Rolda虂n ; Mo虂nica Moral ; Amparo Navarro ; Manuel Ferna虂ndez-Go虂mez
- 刊名：Journal of Physical Chemistry C
- 出版年：2011
- 出版时间：April 14, 2011
- 年：2011
- 卷：115
- 期：14
- 页码：6922-6932
- 全文大小：1016K
- 年卷期：v.115,no.14(April 14, 2011)
- ISSN：1932-7455
文摘
The geometries and electronic properties of a series of 蟺-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鈭?. The optoelectronic properties and conducting capability were investigated through the HOMO鈫扡UMO excitation energies, LUMO energy levels, electron affinities, intramolecular reorganization energies, and electronic coupling. All studied properties agree that oligomers based on PhEtTx=1鈭? 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.