Band structures of organic thin-film transistor materials

Haddon, R. C.; Siegrist, T.; Fleming, R. M.; Bridenbaugh, P. M.; Laudise, R.A.

doi:10.1039/jm9950501719

Cited by 100 publications

(107 citation statements)

References 21 publications

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“…38 For instance, in the case of an infinite one-dimensional crystalline stack of molecules the total bandwidth W is equal to 4t. 39,40 In a simpler model, involving only two interacting molecules, the splitting of the HOMO [LUMO] energy levels on the two molecules is equal to 2t. 38 However, when the two interacting molecules are not symmetrically equivalent, the energy-splitting model leads to inaccurate results due to site energy differences induced by electrostatic effects such as polarization.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

et al. 2010

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Recently, an optimum mobility of 8. . Also, we demonstrate that the !-extended heteroaromatic structure leads to strong electronic coupling interactions among neighboring molecules and to a decrease of the intramolecular reorganization energy. In DNTT, thermal modulations of the electronic couplings at 300 K remain small when compared to those exhibited by the pentacene single-crystal. This theoretical study suggests that heteroacenes are a promising route towards high-mobility organic semiconductor materials.3 !

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Section: Resultsmentioning

confidence: 99%

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

et al. 2010

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“…[52][53][54] The effecitive mass of carrier at the band edge representing mobility was obtained as the square of multiplied by the reciprocal of the curvature from E(k) with k, and the formulation is defined as …”

Section: -Lumomentioning

confidence: 99%

A Density Functional Study of Furofuran Polymers as Potential Materials for Polymer Solar Cells

Xie¹,

Shen²,

He³

et al. 2013

Bulletin of the Korean Chemical Society

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The structural, electronic, and optical properties of poly(3-hexylthiophene) (P3HT) have been comprehensively studied by density functional theory (DFT) to rationalize the experimentally observed properties. Rather, we employed periodic boundary conditions (PBC) method to simulate the polymer block, and calculated effective charge mass from the band structure calculation for describing charge transport properties. The simulated results of P3HT are consistent with the experimental results in band gaps, absorption spectra, and effective charge mass. Based on the same calculated methods as P3HT, a series of polymers have been designed on the basis of the two types of building blocks, furofurans and furofurans substituted with cyano (CN) groups, to investigate suitable polymers toward polymer solar cell (PSC) materials. The calculated results reveal that the polymers substituted with CN groups have good structural stability, low-lying FMO energy levels, wide absorption spectra, and smaller effective masses, which are due to their good rigidity and conjugation in comparison with P3HT. Besides, the insertion of CN groups improves the performance of PSC. Synthetically, the designed polymers PFF1 and PFF2 are the champion candidates toward PSC relative to P3HT.

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“…8 A similarity between the band structure of ␣-sexithiophene and this family has been pointed out previously. 12 Importantly, the coupling between the layers has been found to be negligible, thus showing the strongly twodimensional character of these materials. 11 There are two molecules per unit cell but the band structure reduces to one band due to the equivalence of the crystal environment up to a rotation.…”

Section: A Strongly Correlated Model For a Single Layer In Acene mentioning

confidence: 98%

“…21 However, this calculation neglects the interlayer hopping. It is known that such couplings are quite small in layered molecular crystals, in particular in those discussed above, 11,13,12,19 but it is not obvious whether an infinitesimal coupling would destroy the charge localization in either layers. In the next section, we study whether such a state survives when one takes into account such interactions, such as the interlayer coupling or also the Coulomb interaction between nearest sites.…”

Section: Figmentioning

confidence: 99%

Electric-field-induced Mott insulating states in organic field-effect transistors

Cepas

McKenzie

2002

Phys. Rev. B

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We consider the possibility that the electrons injected into organic field-effect transistors are strongly correlated. A single layer of acenes can be modeled by a Hubbard Hamiltonian similar to that used for the -(BEDT-TTF) 2 X family of organic superconductors. The injected electrons do not necessarily undergo a transition to a Mott insulator state as they would in bulk crystals when the system is half-filled. We calculate the fillings needed for obtaining insulating states in the framework of the slave-boson theory and in the limit of large Hubbard repulsion U. We also suggest that these Mott states are unstable above some critical interlayer coupling or long-range Coulomb interaction.

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Band structures of organic thin-film transistor materials

Cited by 100 publications

References 21 publications

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

A Density Functional Study of Furofuran Polymers as Potential Materials for Polymer Solar Cells

Electric-field-induced Mott insulating states in organic field-effect transistors

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