Journal of Vacuum Science & Technology B, Vol.20, No.4, 1640-1646, 2002
Role of hydrogen in surface reconstructions and growth of GaN
We present first-principles calculations for the atomic structure and energetics of hydrogenated GaN(0001) surfaces. The geometry of the most relevant surface reconstructions is discussed in detail. Finite-temperature effects are included through calculations of the Gibbs free energy and the stability of various surface reconstructions is analyzed in terms of a generalized surface phase diagram. A comparison with recent experiments elucidates the energetic and structural properties of GaN surfaces under growth conditions.