Modeling (001) surfaces of II–VI semiconductors Original Research Article

First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2×2) ordering of the CdTe(001) surface to a local (2×1) arrangement of the Cd atoms as an equilibrium phase transition. Its analysis by means of transfer-matrix and Monte Carlo techniques shows that the small energy difference of the competing reconstructions determines to a large extent the nature of the different phases. Then, this lattice gas is extended to a model of a three-dimensional crystal which qualitatively reproduces many of the characteristic features of CdTe which have been observed during sublimation and atomic layer epitaxy.