Formation of VNH and MgVNH in p-type GaN(Mg,H)

The reactions V-N(+1) + H+ -> (VNH)(+2) and (MgVN)(0) + H+ -> (MgVNH)(+1) in GaN were investigated using density-functional theory. Estimates of the reaction rates indicate that (VNH)(+2) and (MgVNH)(+1) will form rapidly above 400 degrees C, and modeling predicts that their populations will be substantial at elevated temperatures. These results indicate that compensation by V-N is important in p-type GaN and that H suppression of V-N, formation is less effective than previously suggested.(c) 2005 Elsevier B.V. All rights reserved.