Structure of AlSb(001) and GaSb(001) surfaces under extreme Sb-rich conditions

We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For AlSb(001), the predictions are in excellent agreement with experimentally observed reconstructions. For GaSb(001), we show that the previously proposed model accounts for the experimentally observed reconstructions under Ga-rich growth conditions but fails to explain the experimental observations under Sb-rich conditions. We propose a model that has a substantially lower surface energy than all (n×5)-like reconstructions proposed previously and that, in addition, leads to a simulated scanning tunneling microscopy image in better agreement with experiment than existing models. However, this model has higher surface energy than some of (4×3)-like reconstructions, models with periodicity that has not been observed. Hence, we conclude that the experimentally observed (1×5) and (2×5) structures on GaSb(001) are kinetically limited rather than at the ground state.