Structure of ordered oxide on InAs(100) surface

It was recently found that oxygen induces ordered reconstructions on several III–V surfaces. The most oxygen-rich reconstruction shows (3×1) periodicity. Based on first-principles investigations, a detailed atomic model is presented for this reconstruction. The uncommon periodicity is attributed to the highly stable InOIn trilayer below surface which also leads to stabilizing additional bonds within the surface layer. The strain induced by the trilayer is more effectively accommodated within the (3×1) reconstruction than within the competing (2×1) reconstruction due to smaller number of dimers. It is proposed that the experimentally found semiconductivity is reached by substitutional atoms within the surface layer. Suitable substitution preserves the magnitude of the bulk band gap. ► Detailed atomic model for oxygen-induced (3×1) reconstruction. ► Mechanisms for uncommon periodicity (trilayer, strain and additional bonds). ► Suitable substitutions within the surface layer preserve bulk band gap size.