High carrier mobility polythiophene thin films: Structure determination by experiment and theory

Dean M. DeLongchamp, R. Joseph Kline, Eric K. Lin, Daniel A. Fischer, Lee J. Richter, Leah A. Lucas, Martin Heeney, Iain McCulloch, John E. Northrup

Research output: Contribution to journalArticlepeer-review

277 Scopus citations

Abstract

The conjugated planes of poly(2,5-bis(3-alkythiophene-2yl) thieno[3,2-b] thio-phenes)(pBTTT) substantially tilt within their crystalline lamellae were studied using density functional theory (DFT). First-principles total energy calculations of the pBTTT backbone showed that tilting of the conjugated plane was energetically favorable. Conjugated-plane orientation was measured using near edge X-ray absorption fine structure (NEXAFS) spectroscopy. AFM microscopy image and SE dielectric function for pBTTT films with tetradecyl side chains (pBTTT-C14) indicated a single type comprehensive crystalinity. The DFT calculations indicate that tilt of the conjugated plane is common feature in alkyl-functionalized thiophene polymers. The experimental verification of conjugated-plane tilt, made possible by the highly crystal pBTTT-C14, supports the validity of the calculations and indicates that πstacking slip is an important structural feature for polymer semiconductors.

Original languageEnglish (US)
Pages (from-to)833-837
Number of pages5
JournalAdvanced Materials
Volume19
Issue number6
DOIs
StatePublished - Mar 19 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering

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