Reconstructed structures of the GaN and ZnO(10•1) anion semi-polar surfaces were studied using density functional theory calculations. The twofold-coordinated anion atoms on the unreconstructed surfaces form anion dimers with reduced surface hole density. The residual holes on the dimerized surfaces were additionally compensated by formation of a dimer vacancy in every four 2 x 1 cells on GaN(10•1) and in two 2 x 1 cells on ZnO(10•1). The electrostatically stable 4 x 2 dimer vacancy reconstruction on the GaN(10•1) surface was found to be more stable than the previously suggested structures, and the 2 x 2 dimer vacancy reconstruction on the ZnO(10•1) surface explained the transmission electron microscopy observations.

Dimer-Vacancy Reconstructions of the GaN and ZnO(10¯11) Surfaces: Density Functional Theory Calculations. W.J.Lee, Y.S.Kim: Physical Review B, 2011, 84[11], 115318