Polythiophene in strong electrostatic fields

✍ Scribed by L.R.C. Wang; H.J. Kreuzer; O. Nishikawa

• Publisher: Elsevier Science
• Year: 2006
• Tongue: English
• Weight: 297 KB
• Volume: 7
• Category: Article
• ISSN: 1566-1199
• DOI: 10.1016/j.orgel.2005.11.006

✦ Synopsis

Field evaporation of polythiophene as studied in the scanning atom probe, yields as the dominant fragment SC 4 H 2þ n , n = 0, 1, 2, 3, with a host of other singly and doubly charged fragments. Using density functional theory we show how this fragmentation is achieved in high electrostatic fields (larger than 1 V/A ˚) which are strong enough to close the HOMO-LUMO gap. The resulting charge transfer to the metal substrate weakens intramolecular bonds. The effect of boron substitution originating from the BF 4 -dopant in the electrolyte used for the polymerization of polythiophene is also addressed.