Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds

I. Shokaryev, A.J.C. Buurma, O. D. Jurchescu, M.A. Uijttewaal, G.A. de Wijs, T.T.M. Palstra, Robert A. de Groot

Research output: Contribution to journalArticleAcademicpeer-review

27 Citations (Scopus)

Abstract

The relationship between the crystal structures, band structures, and electronic properties of acene−TCNQ complexes has been investigated. We focus on the newly synthesized crystals of the charge-transfer salt tetracene−TCNQ and similar to it perylene−TCNQ, potentially interesting for realization of ambipolar transport. The band structures were calculated from first principles using density-functional theory (DFT). Despite the similarity in the crystal structures of the acene−TCNQ complexes studied here, the band structures are very different. Hole and electron transport properties are predicted to be equally good in perylene−TCNQ, in contrast to the tetracene−TCNQ, which has good transport properties for electrons only. The estimated degree of charge transfer for tetracene−TCNQ is 0.13e and for perylene−TCNQ 0.46e.
Original languageEnglish
Pages (from-to)2497-2502
Number of pages6
JournalJournal of physical chemistry A
Volume112
DOIs
Publication statusPublished - 20 Feb 2008
Externally publishedYes

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Perylene
Band structure
Electron transport properties
Charge transfer
Crystal structure
transport properties
charge transfer
electronics
crystal structure
Electronic properties
Density functional theory
electrons
Salts
density functional theory
salts
Crystals
Electrons
crystals
tetracyanoquinodimethane
naphthacene

Cite this

Shokaryev, I., Buurma, A. J. C., Jurchescu, O. D., Uijttewaal, M. A., de Wijs, G. A., Palstra, T. T. M., & de Groot, R. A. (2008). Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds. Journal of physical chemistry A, 112, 2497-2502. https://doi.org/10.1021/jp0753777
Shokaryev, I. ; Buurma, A.J.C. ; Jurchescu, O. D. ; Uijttewaal, M.A. ; de Wijs, G.A. ; Palstra, T.T.M. ; de Groot, Robert A. / Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds. In: Journal of physical chemistry A. 2008 ; Vol. 112. pp. 2497-2502.
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Shokaryev, I, Buurma, AJC, Jurchescu, OD, Uijttewaal, MA, de Wijs, GA, Palstra, TTM & de Groot, RA 2008, 'Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds' Journal of physical chemistry A, vol. 112, pp. 2497-2502. https://doi.org/10.1021/jp0753777

Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds. / Shokaryev, I.; Buurma, A.J.C.; Jurchescu, O. D.; Uijttewaal, M.A.; de Wijs, G.A.; Palstra, T.T.M. ; de Groot, Robert A.

In: Journal of physical chemistry A, Vol. 112, 20.02.2008, p. 2497-2502.

Research output: Contribution to journalArticleAcademicpeer-review

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AB - The relationship between the crystal structures, band structures, and electronic properties of acene−TCNQ complexes has been investigated. We focus on the newly synthesized crystals of the charge-transfer salt tetracene−TCNQ and similar to it perylene−TCNQ, potentially interesting for realization of ambipolar transport. The band structures were calculated from first principles using density-functional theory (DFT). Despite the similarity in the crystal structures of the acene−TCNQ complexes studied here, the band structures are very different. Hole and electron transport properties are predicted to be equally good in perylene−TCNQ, in contrast to the tetracene−TCNQ, which has good transport properties for electrons only. The estimated degree of charge transfer for tetracene−TCNQ is 0.13e and for perylene−TCNQ 0.46e.

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Shokaryev I, Buurma AJC, Jurchescu OD, Uijttewaal MA, de Wijs GA, Palstra TTM et al. Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds. Journal of physical chemistry A. 2008 Feb 20;112:2497-2502. https://doi.org/10.1021/jp0753777