Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 134, Issue 4, Pages 2340-2347Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja210284s
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Funding
- Solvay
- National Science Foundation of MRSEC [DMR-0819885, DMR-1105147]
- National Science Foundation of CRIF [CHE-0946869]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1105147] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0946869] Funding Source: National Science Foundation
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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, DMQT-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.
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