Effect of pressure on crystal structure and charge transport properties of 2,6-diphenylanthracene

The influence of hydrostatic compression on the charge transport properties of an excellent 2,6-diphenylanthracene (2,6-DPA) semiconducting single crystal was investigated up to 10 GPa by performing density-functional calculations together with the tight binding approximation. In this pressure regio...

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Bibliographic Details
Published in:Journal of materials research 2016-12, Vol.31 (23), p.3731-3744
Main Authors: Chaitanya, Kadali, Ju, Xue-Hai
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Approximation
Biomaterials
Charge transport
Compressing
Crystal structure
Crystals
Electric fields
Inorganic Chemistry
Integrals
Lattice parameters
Literature reviews
Materials Engineering
Materials research
Materials Science
Mathematical analysis
Molecular weight
Nanotechnology
Semiconductors
Single crystals
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Summary:The influence of hydrostatic compression on the charge transport properties of an excellent 2,6-diphenylanthracene (2,6-DPA) semiconducting single crystal was investigated up to 10 GPa by performing density-functional calculations together with the tight binding approximation. In this pressure region the lattice constants a, b and c decrease by up to 0.948 Å (5.23%), 1.30 Å (17.26%), and 0.711 Å (11.34%), respectively, while the monoclinic angle β increases by 3.4°. The unit-cell volume decreases by increasing pressure, and the volume decreases by 30.5% at 10 GPa. In comparison, the C–C and C–H intermolecular distances within and between the herringbone layers reduced by 16–19% and 16–24%, respectively, in the same pressure ranges. The results indicate that under high pressure, the molecular planes of the crystal become more and more parallel to each other due to molecular rearrangement in the 2,6-DPA crystal. The band gap decreases with increasing pressure due to decreasing intermolecular separation between neighboring molecules. Finally, the results indicate an improvement of the hole mobility of 2,6-DPA single crystals under hydrostatic pressure.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2016.435