"Wrong" Bond Interactions at Inversion Domain Boundaries in GaAs

Electronic structure calculations of GaAs inversion domain boundaries (IDBs) on different planes are reported. The resulting interface energies are analyzed in terms of the number of "wrong" bonds (Ga-Ga and As-As) and their mutual compensation. The compensation energy varies roughly inversely proportionally to the distance between the wrong bonds. This favors local compensation in stoichiometric material. This automatically occurs for {110} planes or by chemical reconstruction for other planes. Ga-rich IDBs are predicted to have low energy in either Ga-rich or $n$-type material.