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Solid state effects on the electronic structure of H2OEP.

M Marsili1, P Umari, G Di Santo

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Crystal packing significantly impacts H2OEP molecule electronic properties. Enhanced electronic screening in thin films reduces the electronic gap, altering molecular orbital degeneracy.

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Area of Science:

  • Solid-state physics
  • Materials science
  • Computational chemistry

Background:

  • Understanding the influence of molecular arrangement on electronic properties is crucial for designing advanced materials.
  • The electronic structure of molecules can differ significantly between the gas phase and solid-state.

Purpose of the Study:

  • To investigate the effect of crystal packing on the electronic properties of the H2OEP molecule.
  • To compare the electronic structure of H2OEP in thin films versus the gas phase.
  • To elucidate the role of many-body effects and electronic screening.

Main Methods:

  • Joint experimental and theoretical investigation.
  • Thin film deposition via ultra-high vacuum evaporation.
  • Spectroscopic techniques: valence band photoemission, inverse photoemission, and X-ray absorption spectroscopy.
  • Computational modeling including many-body effects using the GW method.

Main Results:

  • Accurate reproduction of H2OEP electronic structure in both film and gas phases using the GW method.
  • Significant reduction of the electronic gap upon transitioning from isolated molecule to film phase.
  • Removal of degeneracy between the lowest unoccupied molecular orbital (LUMO) and LUMO + 1 in the film phase.

Conclusions:

  • Crystal packing profoundly influences the electronic properties of H2OEP.
  • Enhanced electronic screening in the solid state is the primary cause for the reduced transport gap.
  • The study provides a comprehensive understanding of solid-state effects on molecular electronic structure.