Electronic Structure and Charge-Transport Properties of Polythiophene Chains Containing Thienothiophene Units: A Joint Experimental and Theoretical Study

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• 作者：Begoñ ; a Miliá ; n Medina ; Antoine Van Vooren ; Patrick Brocorens ; Johannes Gierschner ; Maxim Shkunov ; Martin Heeney ; Iain McCulloch ; Roberto Lazzaroni ; Jé ; rô ; me Cornil
• 刊名：Chemistry of Materials
• 出版年：2007
• 出版时间：October 2, 2007
• 年：2007
• 卷：19
• 期：20
• 页码：4949 - 4956
• 全文大小：329K
• 年卷期：v.19,no.20(October 2, 2007)
• ISSN：1520-5002

文摘

A theoretical investigation of the electronic structure and optical and charge-transport properties ofpolythiophene chains incorporating thienothiophene units is reported. Such polymers exhibit a betterstability and, in some cases, a larger hole mobility than poly-3-hexylthiophene (P3HT). Quantum-chemicalcalculations have been performed on oligomers of increasing chain length to establish the changes in theelectronic and optical properties when going from P3HT chains to the new derivatives. We have alsoestimated important molecular parameters governing charge transport in organic semiconductors (i.e.,internal reorganization energies and transfer integrals) to determine whether the molecular structuralchanges along the polymer backbones are likely to be responsible for the increase in the hole mobility.