Angle-resolved photoelectron spectroscopic study of oriented<i>p</i>-sexiphenyl: Wave-number conservation and blurring in a short model compound of poly(<i>p</i>-phenylene)

Narioka, S.; Ishii, Hisao; Edamatsu, Kunishige; Kamiya, Kōji; Hasegawa, Shinji; Ohta, Toshiaki; Ueno, Nobuo; Seki, Kazuhiko

doi:10.1103/physrevb.52.2362

Cited by 58 publications

(37 citation statements)

References 27 publications

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“…Experiments for -conjugated polymers [8][9][10] and also for small molecule films like C 60 11 revealed bandwidths of about 0.4 eV. Recently the intermolecular energy dispersion was measured for the archetypal organic semiconductor 3,4,9,10-perylentetracarboxylic dianhydride (PTCDA) deposited onto MoS 2 to be 0.2 eV.…”

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confidence: 98%

“…We can experimentally probe the energy dispersion using angular resolved ultraviolet photoemission spectroscopy [5][6][7] or by measuring the energy dependence of the valence electrons emitted normal to the substrate surface 8,9 in order to determine the dispersion parallel and perpendicular to the sample surface, respectively. For organic semiconductors the intermolecular energy band dispersion is difficult to observe since the width of the bands is expected to be very small due to the weak van der Walls (vdW) interaction.…”

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confidence: 99%

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Energy band dispersion in well ordered N,N′-dimethyl-3,4,9,10-perylenetetracarboxylic diimide films

Gavrila

Méndez

Kampen

et al. 2004

Applied Physics Letters

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The electronic properties of well ordered N,N′-dimethyl-3,4,9,10-perylenetetracarboxylic dimide (DiMe-PTCDI) films prepared on sulfur passivated GaAs(001) substrates were studied by means of photoemission spectroscopy. From the photon energy dependence of normal emission spectra an intermolecular energy band dispersion of about 0.2eV was determined for the highest occupied molecular orbital (HOMO). Simulation of the density of states reveals that the HOMO band has a single π -character. The observed energy band dispersion thus originates from the intermolecular π-π interaction and is modeled using the tight binding model. The analysis provides a value of 0.04eV for the transfer integral. The inner potential was treated as a fitting parameter such that the expected periodicity of the dispersion in the reciprocal space was obtained.

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confidence: 98%

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confidence: 99%

Energy band dispersion in well ordered N,N′-dimethyl-3,4,9,10-perylenetetracarboxylic diimide films

Gavrila

Méndez

Kampen

et al. 2004

Applied Physics Letters

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“…Experimentally, the optical band gap has been determined by optical measurements 6,22 and the ionization energy by x-ray ͑XPS͒ 23 and ultraviolet ͑UPS͒ photoelectron spectroscopy. 24 The electronic structure of oriented thin films of sexiphenyl was studied by angle-resolved ultraviolet photoelectron spectroscopy ͑ARUPS͒ using synchrotron radiation by Narioka et al 25 recently.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculation of the conformation and electronic structure of polyparaphenylene

Miao

Camp

Doren

et al. 1998

The Journal of Chemical Physics

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A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers J. Chem. Phys. 120, 8608 (2004) In this article, an all-electron first-principles total energy calculation with Gaussian-type functions for the wave functions, for the exchange correlation potential, and for the charge density has been applied for single chains of polyparaphenylene ͑PPP͒. A local-density approximation within a helical band structure approach has been used. The calculated torsional potential shows a minimum at the torsion angle of 34.8°. The internal coordinates were optimized in the equilibrium conformation and are in good agreement with experimental and other theoretical results. The calculated direct band gap is 2.54 eV compared with the experimental result from UPS spectra of 3.4 eV for the gas phase. The band structure strongly depends on the conformation which suggests that the electronic properties can be modified in a wide range through doping or addition of side groups.

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“…With larger molecular species, intramolecular band structure is far more likely and commonly observed [4][5][6]. Such intramolecular band dispersion has been found in self-assembled monolayers [5,6], including polyphenyl species [6]. In contrast, because of the very small effective Brillouin zone (requiring exceptionally good wave vector resolution) and the generally very small intermolecular interactions, band structure resulting from intermolecular interactions is generally not observed for ordered assemblies of large molecules, with only a few exceptions [1,7].…”

Section: Introductionmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 96%

Intermolecular Band Dispersion for Self-Assembly Monolayers of A Polyphenyl Thiol

Feng

Dowben

Losovyj

et al. 2007

Molecular Crystals and Liquid Crystals

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We find evidence of intermolecular interactions for a self-assembled monolayer (SAM) formed from a large molecular adsorbate, [1,1 0 ;4 0 ,1 00 -terphenyl]-4,4 00 -dimethanethiol, from the dispersion of the molecular orbitals with changing the wave vector k. Both unoccupied and occupied molecular orbitals hybridize to electronic bands, with significant band dispersion that appears to be dependent on structure. The results demonstrate that Bloch's theorem can apply to the wave vector dependence of the electronic band structure for monomolecular films formed from a relatively large polyphenyl-based species.

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Angle-resolved photoelectron spectroscopic study of orientedp-sexiphenyl: Wave-number conservation and blurring in a short model compound of poly(p-phenylene)

Cited by 58 publications

References 27 publications

Energy band dispersion in well ordered N,N′-dimethyl-3,4,9,10-perylenetetracarboxylic diimide films

Energy band dispersion in well ordered N,N′-dimethyl-3,4,9,10-perylenetetracarboxylic diimide films

First-principles calculation of the conformation and electronic structure of polyparaphenylene

Intermolecular Band Dispersion for Self-Assembly Monolayers of A Polyphenyl Thiol

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