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Issue 20, 2016
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Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

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Abstract

We investigate the charge transport properties of phenacene organic semiconductors including phenanthrene, chrysene and picene using density functional theory (DFT) calculations under hydrostatic pressure. Under compression, the crystal structures of the three materials are altered and thus, a decrease in the intermolecular distances gives changes in charge transport properties while the molecular structures remain stable. As a result of the applied pressure, the mobilities of these materials increase dramatically. Chrysene shows a transition from a p-type semiconductor to an ambipolar semiconductor at around 2.0 GPa. Interestingly, chrysene favors electron transport at above 3.0 GPa. On the other hand, both phenanthrene and picene exhibit hole transport characteristics under high pressure. Between 3.1 and 4.3 GPa, the picene crystal is found to transform from an anisotropic mobility to an isotropic mobility in the ab plane. We also found that, the bulk modulus representing the resistance of the material under pressure compression follows a linear relationship with molecular length.

Graphical abstract: Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

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Publication details

The article was received on 07 Jan 2016, accepted on 19 Apr 2016 and first published on 20 Apr 2016


Article type: Paper
DOI: 10.1039/C6CP00127K
Citation: Phys. Chem. Chem. Phys., 2016,18, 13888-13896
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    Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

    T. P. Nguyen and J. H. Shim, Phys. Chem. Chem. Phys., 2016, 18, 13888
    DOI: 10.1039/C6CP00127K

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