Theoretical Studies on Surface Electronics States. First-principles Calculations on Mechanisms of Semiconductor Epitaxial Growth.

Abstract

Density Functional Calculations which have been performed in order to reveal mechanisms of semiconductor epitaxial growth are reviewed. Two topics are discussed: First, appearance of {311} facets during the epitaxial growth on Si (100) surfaces; secondly precipitation of group V atoms during surfactant-mediated epitaxial growth of Ge on Si(100). In the first topic it is shown that step bunching inherent to Si(100) leads naturally to the {311} facet. In the second it is emphasized that the first adsorption geometry is crucial to the precipitation. Capability and possibility of first-principles calculations are emphasized.