Jump to main content
Jump to site search

Issue 40, 2017
Previous Article Next Article

Theoretical study of the charge transport mechanism in π-stacked systems of organic semiconductor crystals

Author affiliations

Abstract

In this study, the orientational dependence of the charge transport mechanism and some important factors related to crystal structure are systematically investigated by quantum chemical methods. Organic semiconductors with small reorganization energies and large transfer integrals originating from their π-stacking crystal structures show excellent charge transport properties. The reorganization energy from the geometrical relaxation occurs during the charge transfer process. The transfer integral of a molecular crystal should be attributed to multiple stacking parameters. A semi-classical simulation model to calculate the anisotropic mobility of a crystalline molecule is extended from one to three dimensions. As we predicted, the anisotropic mobility calculated from our model is improved by considering the contribution from every direction in space, rather than just one plane. This theoretical study determines the importance of tuning the molecular geometry and calculation accuracy for high-performance organic semiconductor materials.

Graphical abstract: Theoretical study of the charge transport mechanism in π-stacked systems of organic semiconductor crystals

Back to tab navigation

Supplementary files

Publication details

The article was received on 24 Jul 2017, accepted on 22 Sep 2017 and first published on 22 Sep 2017


Article type: Paper
DOI: 10.1039/C7CE01359K
Citation: CrystEngComm, 2017,19, 6008-6019
  •   Request permissions

    Theoretical study of the charge transport mechanism in π-stacked systems of organic semiconductor crystals

    S. Ya-Rui, W. Hui-Ling, S. Ya-Ting and L. Yu-Fang, CrystEngComm, 2017, 19, 6008
    DOI: 10.1039/C7CE01359K

Search articles by author

Spotlight

Advertisements