Abstract
Original language | English |
---|---|
Pages (from-to) | 2497-2502 |
Number of pages | 6 |
Journal | Journal of physical chemistry A |
Volume | 112 |
DOIs | |
Publication status | Published - 20 Feb 2008 |
Externally published | Yes |
Fingerprint
Cite this
}
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 journal › Article › Academic › peer-review
TY - JOUR
T1 - Electronic Band Structure of Tetracene-TCNQ and Perylene-TCNQ Compounds
AU - Shokaryev, I.
AU - Buurma, A.J.C.
AU - Jurchescu, O. D.
AU - Uijttewaal, M.A.
AU - de Wijs, G.A.
AU - Palstra, T.T.M.
AU - de Groot, Robert A.
PY - 2008/2/20
Y1 - 2008/2/20
N2 - 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.
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.
U2 - 10.1021/jp0753777
DO - 10.1021/jp0753777
M3 - Article
VL - 112
SP - 2497
EP - 2502
JO - Journal of physical chemistry A
JF - Journal of physical chemistry A
SN - 1089-5639
ER -