GaSb(001) Surface Reconstruction: A First-principles Study

We use total-energy and electronic structure calculations based on density functional theory to study the structure of GaSb(001) growth surfaces. We consider different reconstruction models proposed in the literature on the basis of experimental observations under typical GaSb growth conditions and present the $T=0$ surface stability diagram. We found that all $(n\times 5)$-like reconstructions proposed in various literature have too high surface formation energies to adequately model the structures observed experimentally under typical Sb-rich growth conditions. Our results indicate that the existing reconstruction models for GaSb(001) surface require revisiting and the need to search for a better reconstruction model.