Radiation effects from first principles : the role of excitons in electronic-excited processes.

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Electron-hole pairs, or excitons, are created within materials upon optical excitation or irradiation with X-rays/charged particles. The ability to control and predict the role of excitons in these energetically-induced processes would have a tremendous impact on understanding the effects of radiation on materials. In this report, the excitonic effects in large cycloparaphenylene carbon structures are investigated using various first-principles methods. These structures are particularly interesting since they allow a study of size-scaling properties of excitons in a prototypical semi-conducting material. In order to understand these properties, electron-hole transition density matrices and exciton binding energies were analyzed as a function of ... continued below

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36 p.

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Wong, Bryan Matthew September 1, 2009.

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Description

Electron-hole pairs, or excitons, are created within materials upon optical excitation or irradiation with X-rays/charged particles. The ability to control and predict the role of excitons in these energetically-induced processes would have a tremendous impact on understanding the effects of radiation on materials. In this report, the excitonic effects in large cycloparaphenylene carbon structures are investigated using various first-principles methods. These structures are particularly interesting since they allow a study of size-scaling properties of excitons in a prototypical semi-conducting material. In order to understand these properties, electron-hole transition density matrices and exciton binding energies were analyzed as a function of size. The transition density matrices allow a global view of electronic coherence during an electronic excitation, and the exciton binding energies give a quantitative measure of electron-hole interaction energies in these structures. Based on overall trends in exciton binding energies and their spatial delocalization, we find that excitonic effects play a vital role in understanding the unique photoinduced dynamics in these systems.

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36 p.

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  • Report No.: SAND2009-6478
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/972894 | External Link
  • Office of Scientific & Technical Information Report Number: 972894
  • Archival Resource Key: ark:/67531/metadc934165

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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Creation Date

  • September 1, 2009

Added to The UNT Digital Library

  • Nov. 13, 2016, 7:26 p.m.

Description Last Updated

  • Dec. 6, 2016, 6:10 p.m.

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Wong, Bryan Matthew. Radiation effects from first principles : the role of excitons in electronic-excited processes., report, September 1, 2009; United States. (digital.library.unt.edu/ark:/67531/metadc934165/: accessed November 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.