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 |
|---|---|
| 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 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials
- Surfaces, Coatings and Films
- Energy(all)
Cite this
Combined theoretical and experimental study of band-edge control of Si through surface functionalization. / Li, Yan; O'Leary, Leslie E.; Lewis, Nathan S; Galli, Giulia.
In: Journal of Physical Chemistry C, Vol. 117, No. 10, 14.03.2013, p. 5188-5194.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Combined theoretical and experimental study of band-edge control of Si through surface functionalization
AU - Li, Yan
AU - O'Leary, Leslie E.
AU - Lewis, Nathan S
AU - Galli, Giulia
PY - 2013/3/14
Y1 - 2013/3/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84874492315&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84874492315&partnerID=8YFLogxK
U2 - 10.1021/jp3124583
DO - 10.1021/jp3124583
M3 - Article
AN - SCOPUS:84874492315
VL - 117
SP - 5188
EP - 5194
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 10
ER -