title: Electronic band structure of tetracene-TCNQ and perylene-TCNQ compounds.
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.
authors.affiliation: Solid State Chemistry Laboratory, University of Groningen, Zernike Institute for Advanced Materials, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
authors.forename: I
authors.initials: I
authors.lastname: Shokaryev
authors.forename: A J C
authors.initials: AJ
authors.lastname: Buurma
authors.forename: O D
authors.initials: OD
authors.lastname: Jurchescu
authors.forename: M A
authors.initials: MA
authors.lastname: Uijttewaal
authors.forename: G A
authors.initials: GA
authors.lastname: de Wijs
authors.forename: T T M
authors.initials: TT
authors.lastname: Palstra
authors.forename: R A
authors.initials: RA
authors.lastname: de Groot