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Published March 14, 2013 | Supplemental Material + Published
Journal Article Open

Combined Theoretical and Experimental Study of Band-Edge Control of Si through Surface Functionalization

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))–IP_(H–Si(111)), computed using DFT were in good agreement with spectroscopic and electrical measurements.

Additional Information

© 2013 American Chemical Society. Received: December 18, 2012; Revised: February 5, 2013; Published: February 13, 2013. Y.L. was supported by Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886, with the U.S. Department of Energy. L.E.O. was supported through a Link Foundation Energy fellowship. Part of the work was funded by NSF-CHE-0802907. The calculations were performed at the NERSC and TeraGrid facilities. We thank M. Hybertsen for useful discussions.

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Published - jp3124583.pdf

Supplemental Material - jp3124583_si_001.pdf

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Created:
August 19, 2023
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