Quantum chemical studies of semiconductor surface chemistry using cluster models

  • Raghavachari K
  • Halls M
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Modern quantum chemical methods can be used to investigate many properties
of novel molecules and materials with predictive power. We have carried
out accurate quantum chemical calculations with cluster models to
investigate chemical reactions on semiconductor surfaces. The structure-property
relationships that emerge from these studies are illustrated with
particular emphasis on silicon as well as indium phosphide surface
chemistry. Some new strategies that we have developed to provide
a proper balance between covalent and dative bonding in compound
semiconductors are discussed. Embedded cluster models have been used
in some cases to include the effects of the surroundings on the active
region. The structural and mechanistic understanding that emerges
from our studies is illustrated by selected results on atomic layer
deposition of {Al2O3} on silicon and hydrogenation of P-rich and
In-rich indium phosphide surfaces.

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  • K Raghavachari

  • M D Halls

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