Effects of surface reconstructions on oxygen adsorption at AlN polar surfaces

MS Miao, PG Moses, JR Weber, A Janotti… - Europhysics …, 2010 - iopscience.iop.org
Europhysics Letters, 2010iopscience.iop.org
An understanding of oxygen adsorption is important for better control of O incorporation and
oxidation of nitride semiconductors. Using the density functional method, we demonstrate
that under Al-rich conditions Al adatoms or O substitution on N sites can stabilize oxygen
adsorption on the (0001) surface. We identify three stabilization mechanisms: the electron
counting rule; oxide stoichiometry; and changes in hybridization of the surface Al. In contrast
to previous claims, we find that the O adsorption energies exhibit similar trends with …
Abstract
An understanding of oxygen adsorption is important for better control of O incorporation and oxidation of nitride semiconductors. Using the density functional method, we demonstrate that under Al-rich conditions Al adatoms or O substitution on N sites can stabilize oxygen adsorption on the (0001) surface. We identify three stabilization mechanisms: the electron counting rule; oxide stoichiometry; and changes in hybridization of the surface Al. In contrast to previous claims, we find that the O adsorption energies exhibit similar trends with increasing coverage for (0001) and surfaces, showing that the energetics of O adsorption do not strongly depend on polarity.
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