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

Published online by Cambridge University Press:  01 December 2016

Kadali Chaitanya  and
Xue-Hai Ju
Kadali Chaitanya
Affiliation:
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China
Xue-Hai Ju*
Affiliation:
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China
*
a) Address all correspondence to this author. e-mail: [email protected]
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Abstract

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.

Keywords

2,6-diphenylanthracenecharge transporthydrostatic pressuretransfer integralscharge mobilityDFT
Type
Articles
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Journal of Materials Research , Volume 31 , Issue 23 , 14 December 2016 , pp. 3731 - 3744
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Copyright © Materials Research Society 2016 

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