Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations

A. Demasi; L. F J Piper; Y. Zhang; I. Reid; S. Wang; K. E. Smith; J. E. Downes; N. Peltekis; C. McGuinness; A. Matsuura

doi:10.1063/1.3030975

Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations

A. Demasi, L. F J Piper, Y. Zhang, I. Reid, S. Wang, K. E. Smith, J. E. Downes, N. Peltekis, C. McGuinness, A. Matsuura

MQ Photonics Research Centre

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Abstract

The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq₃) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq₃, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K -edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

Original language	English
Article number	224705
Pages (from-to)	224705-1-224705-7
Number of pages	7
Journal	Journal of Chemical Physics
Volume	129
Issue number	22
DOIs	https://doi.org/10.1063/1.3030975
Publication status	Published - 2008

Bibliographical note

Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of chemical physics, Vol. 129, Issue 22, pp.224705-1 - 224705-7, and may be found at http://link.aip.org/link/?JCPSA6/129/224705/1

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Demasi, A., Piper, L. F. J., Zhang, Y., Reid, I., Wang, S., Smith, K. E., Downes, J. E., Peltekis, N., McGuinness, C., & Matsuura, A. (2008). Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations. Journal of Chemical Physics, 129(22), 224705-1-224705-7. Article 224705. https://doi.org/10.1063/1.3030975

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title = "Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations",

abstract = "The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K -edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.",

author = "A. Demasi and Piper, {L. F J} and Y. Zhang and I. Reid and S. Wang and Smith, {K. E.} and Downes, {J. E.} and N. Peltekis and C. McGuinness and A. Matsuura",

note = "Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of chemical physics, Vol. 129, Issue 22, pp.224705-1 - 224705-7, and may be found at http://link.aip.org/link/?JCPSA6/129/224705/1",

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Demasi, A, Piper, LFJ, Zhang, Y, Reid, I, Wang, S, Smith, KE, Downes, JE, Peltekis, N, McGuinness, C & Matsuura, A 2008, 'Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations', Journal of Chemical Physics, vol. 129, no. 22, 224705, pp. 224705-1-224705-7. https://doi.org/10.1063/1.3030975

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T1 - Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations

AU - Demasi, A.

AU - Piper, L. F J

AU - Zhang, Y.

AU - Reid, I.

AU - Wang, S.

AU - Smith, K. E.

AU - Downes, J. E.

AU - Peltekis, N.

AU - McGuinness, C.

AU - Matsuura, A.

N1 - Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of chemical physics, Vol. 129, Issue 22, pp.224705-1 - 224705-7, and may be found at http://link.aip.org/link/?JCPSA6/129/224705/1

PY - 2008

Y1 - 2008

N2 - The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K -edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

AB - The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K -edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

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Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations

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