AB-INITIOSTUDIES OF DIFFUSION AND GROWTH PHENOMENA ON SEMICONDUCTOR SURFACES

Efthimios Kaxiras
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Efthimios Kaxiras: Department of Physics and Division of Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA

Surface Review and Letters (SRL), 1996, vol. 03, issue 02, 1295-1303

Abstract: We discuss the application ofab-initioquantum-mechanical calculations, based on pseudopotential local-density-functional theory, to diffusion and growth phenomena on semiconductor surfaces. We examine in detail two specific examples: adatom diffusion on theGe(111)c(2×8)reconstructed surface and surfactant-mediated homoepitaxial growth on Si substrates. In these examples, the combination of results from first-principles calculations and simple simulations helps elucidate complex dynamical phenomena. We also make predictions on the feasibility of using hydrogen as a surfactant on Si substrates, by drawing analogies between the chemical behavior of group-V or group-VI adsorbates and Si-H complexes.

Date: 1996
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DOI: 10.1142/S0218625X96002308

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