Applied Surface Science, Vol.314, 794-799, 2014
A comparative DFT study of the structural and electronic properties of nonpolar GaN surfaces
A comparative analysis of the geometry and the electronic characteristics of nonpolar GaN surfaces was carried out using density-functional theory (DFT) with different approximations for the exchangecorrelation energy (LDA, PBE, PBEsol, RPBE, TPSS, revTPSS, and HSE). The obtained data show that the GaN(1 0 (1) over bar 0) (m-plane) is more energetically stable than the GaN(1 1 (2) over bar 0) (a-plane) surface. However, these surfaces have similar surface relaxation geometry, with a Ga-N surface bond-length contraction of around 6-7% and a Ga-N surface rotational angle in the range of 6-9 degrees. Our results show that the use of different exchange-correlation functionals does not significantly change the surface energy and surface geometry. In addition, we found the presence of surface intra-gap states that reduce the band gap of the nonpolar GaN surface with respect to the bulk value, in agreement with recent photoelectron and surface optical spectroscopy experiments. (C) 2014 Elsevier B.V. All rights reserved.