4.7 Article

Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 15, Pages -

Publisher

AIP Publishing
DOI: 10.1063/1.3497188

Keywords

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Funding

  1. Spanish MEC [FIS2007-65702-C02-01]
  2. ACI-Promociona [ACI2009-1036]
  3. Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-31907]
  4. European Union [211956, 228539]
  5. Barcelona Supercomputing Center
  6. NSF [CHE-1026245, DMR-0520527]
  7. DOE [DE-FG02-01ER45917, DE-AC03-76SF00098]

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Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift of the LUMO or a change in the electron-hole interaction of the core exciton. (C) 2010 American Institute of Physics. [doi:10.1063/1.3497188]

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