Cyanated Pentaceno[2,3-<i>c</i>]chalcogenophenes for Potential Application in Air-Stable Ambipolar Organic Thin-Film Transistors

Abstract

The current study investigates the effects of conjugation length and heteroatom substitutions on the internal reorganization energy (λ), adiabatic IP, and adiabatic EA of a series of oligoaceno[2,3-c]chalcogenophenes using density functional theory. The calculated IP and EA values of cyanated pentaceno[2,3-c]chalcogenophenes indicate that these compounds have high potential for use as air-stable ambipolar OFET materials. Their λ+ and λ- values are markedly smaller than those of well-known ambipolar air-stable DCMST and BTIFDMT, indicating that they are promising materials for use in high-performance ambipolar air-stable OFETs. The calculated results show that attaching electron-withdrawing groups on the compounds with extended conjugation length is an effective strategy to achieve ambipolar air-stable OFETs.