Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds

We have studied the reconstruction of the (110) surface of various III–V semiconductor compounds (GaAs, GaP, GaN, AlAs, AlP, AlN, BAs, BP, BN) by applying quantum chemical methods to small clusters representative of these surfaces. Application of these techniques to GaAs (110) leads to a surface shear (0.67 Å) in excellent agreement with experimental values (0.65–0.70 Å). The results lead to trends in the surface distortions and reconstruction consistent with those predicted from local valence considerations. Possibilities for the electronic structure of II–VI semiconductor compounds are also considered.