Combined theoretical and experimental study of band-edge control of Si through surface functionalization

Yan Li, Leslie E. O'Leary, Nathan S. Lewis, Giulia Galli

Research output: Contribution to journalArticlepeer-review

50 Citations (Scopus)


The band-edge positions of H-, Cl-, Br-, methyl-, and ethyl-terminated Si(111) surfaces were investigated through a combination of density functional theory (DFT) and many-body perturbation theory, as well as by photoelectron spectroscopy and electrical device measurements. The calculated trends in surface potential shifts as a function of the adsorbate type and coverage are consistent with the calculated strength and direction of the dipole moment of the adsorbate radicals in conjunction with simple electronegativity-based expectations. The quasi-particle energies, such as the ionization potential (IP), that were calculated by use of many-body perturbation theory were in good agreement with experiment. The IP values that were calculated by DFT exhibited substantial errors, but nevertheless, the IP differences, i.e., IP R-Si(111)-IPH-Si(111), computed using DFT were in good agreement with spectroscopic and electrical measurements.

Original languageEnglish
Pages (from-to)5188-5194
Number of pages7
JournalJournal of Physical Chemistry C
Issue number10
Publication statusPublished - Mar 14 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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