Chemistry of Silicon, Diamond and Germanium Surfaces:
Interpreting Experiments via First-Principles Theory
DOUG DOREN
Department of Chemistry and Biochemistry
University of Delaware
The chemistry of the (100) surfaces of diamond, silicon and
germanium will be compared and contrasted. Results from
first-principles theory (mostly density functional theory) will be
used to interpret experimental results and to gain insights that are
not available from experiment alone. General rules for rationalizing
reactivity on these surfaces (and the differences among the surfaces)
will be discussed and illustrated through a number of examples. In
several cases, experimental results are ambiguous, and the theoretical
simulations of spectra and STM images suggest new interpretations.
Applications will include properties of isolated adsorbates on the
surfaces, a model of the structure of silicon oxynitride films (a
high-K dielectric material used in microelectronics) and approaches to
molecular-scale electronic devices on semiconductor surfaces.