Rational design of bio-inspired high-performance ambipolar organic semiconductor materials based on indigo and its derivatives

Shou Feng Zhang, Xian Kai Chen, Jian Xun Fan, Ai Min Ren

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

Indigoids have received much attention as the candidates of sustainable ambipolar organic semiconductor. However, the low charge carrier mobilities extremely limit their practical applications. Therefore, in-depth understanding of their electronic-structure properties and rational molecular modifications are urgently required. Here, we propose a promising strategy to design ambipolar organic semiconductors based on indigo fragments. Moreover, we predicted the organic crystal structures by evolutionary algorithm combined with DFT-D method. Charge transport properties have been significantly improved for the designed molecules, such as narrower energy gaps, higher electron affinity, larger transfer integrals as well as much smaller reorganization energies for hole and electron. Thusly, remarkable ambipolar charge transport behavior has been predicted, for example, the charge carrier mobilities are up to μhe = 7.71/5.42 cm2 V-1 s-1 for NN-indigo-6,6′-2CN and μhe = 5.15/2.13 cm2 V-1 s-1 for C9-NN-indigo-6,6′-2CN respectively.

Original languageEnglish
Pages (from-to)12-25
Number of pages14
JournalOrganic Electronics
Volume24
DOIs
Publication statusPublished - May 26 2015
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry
  • Electrical and Electronic Engineering

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