Atomistic model structure of the Ge(100)-GeO2 interface

An atomistic model of the Ge-GeO2 interface has been generated through first-principle methods based on density functional theory. The interface model consists of amorphous GeO2 connected to crystalline Ge through a substoichiometric oxide region showing regular structural parameters. Structural and electronic properties are compared to available experimental data and studied as they evolve across the Ge-GeO2 interface. (C) 2009 Elsevier B.V. All rights reserved.