First principle study on the Domain Matching Epitaxy Growth of semiconductor hetero-interface

Abstract

In conventional lattice-matching epitaxy with lattice misfit of less than 7-8%, the thin films grow pseudomorphically (i.e. film take lattice constant of the substrate up to some "critical thickness" of one to several monolayers). Above this misfit, it was surmised that the film will grow textured or largely polycrystalline. The recent discovery of Domain Matching Epitaxy Growth method had proposed the new growth technology using Pulsed laser deposition (PLD), by which the epitaxial growth of hetero-thin films with very large lattice mismatch is possible by matching of domains where an integer multiples of major lattice planes match across the interface, Misfit dislocation generated along the interface (i.e. critical thickness is less than one-monolayer). Based on all of these exciting technology applications, there is an urgent need to study the material properties, structure correlations and defect microstructure for this thin film growth mode. In this work, we performed an ab-initio study of the structural properties of that pseudomorphic-like growth of semiconductor hetero-interface using the well-known density functional-based tight-binding (DFTB) simulation tool. We examine the simulation study of domain matching growth of GaN(0001)/Si(l11) - a Hex-on-Cub problem. © 2008 The Japan Institute of Metals.