Abstract
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 language | English |
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Pages (from-to) | 5188-5194 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry C |
Volume | 117 |
Issue number | 10 |
DOIs | |
Publication status | Published - Mar 14 2013 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films