Theory of surfactant-mediated growth on semiconductor surfaces

The surfactant effect, first demonstrated by Copel et al. [Phys. Rev. Lett. 63 (1989) 632] by using As to promote epitaxial growth of Ge on Si(100), has now been studied in a wide variety of systems, thus making systematic studies possible. We present theoretical models that account for the observed behavior of various surfactants on semiconductor surfaces, including homo-epitaxial and hetero-epitaxial growth. The theoretical models include first-principles calculations of the relative energy of different structures associated with surfactant layers and the activation energies for diffusion and exchange mechanisms, as well as solid-on-solid Monte Carlo simulations.