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J Am Chem Soc. 2012 Feb 1;134(4):2340-7. doi: 10.1021/ja210284s. Epub 2012 Jan 18.

Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals.

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1
School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Abstract

We have used density functional theory calculations and mixed quantum/classical dynamics simulations to study the electronic structure and charge-transport properties of three representative mixed-stack charge-transfer crystals, DBTTF-TCNQ, DMQtT-F(4)TCNQ, and STB-F(4)TCNQ. The compounds are characterized by very small effective masses and modest electron-phonon couplings for both holes and electrons. The hole and electron transport characteristics are found to be very similar along the stacking directions; for example, in the DMQtT-F(4)TCNQ crystal, the hole and electron effective masses are as small as 0.20 and 0.26 m(0), respectively. This similarity arises from the fact that the electronic couplings of both hole and electron are controlled by the same superexchange mechanism. Remarkable ambipolar charge-transport properties are predicted for all three crystals. Our calculations thus provide strong indications that mixed-stack donor-acceptor materials represent a class of systems with high potential in organic electronics.

PMID:
22239171
DOI:
10.1021/ja210284s
[Indexed for MEDLINE]

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