Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

Literature Information

Publication Date 2016-04-20
DOI 10.1039/C6CP00127K
Impact Factor 3.676
Authors

Thao P. Nguyen


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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