A promising approach to obtain excellent n -type organic field-effect transistors: Introducing pyrazine ring

Xian Kai Chen, Jing Fu Guo, Lu Yi Zou, Ai Min Ren, Jian Xun Fan

Research output: Contribution to journalArticlepeer-review

71 Citations (Scopus)

Abstract

The effects of the pyrazine ring on the geometrical and electronic structures, molecular stacking motifs, carrier injection, and transport properties as well as electronic band structures for some typical molecules with pyrazines (such as tetracene, pentacene, and π-extended tetrathiafulvalene derivatives) were theoretically investigated by quantum chemical methods. The introduction of pyrazine does not affect the molecular planarity and in the meantime largely decreases the energies of the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals and hence improves their stability in air and ability of electron injection. More important, it is very helpful for prompting the molecular π-stacking. Small electron reorganization energies and large electronic coupling originated from their dense π-stacking give rise to their excellent electron transport properties, which makes them become a class of promising candidates for excellent n-type organic field-effect transistor (OFET) materials. So introducing pyrazine is an effective approach to obtain the excellent n-type OFET materials.

Original languageEnglish
Pages (from-to)21416-21428
Number of pages13
JournalJournal of Physical Chemistry C
Volume115
Issue number43
DOIs
Publication statusPublished - Nov 3 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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