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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 r ...
Band offsets of the Ge/GeO2 interface are calculated through a hybrid density functional scheme. We first generate a model of disordered GeO2 through ab initio molecular dynamics to describe the oxide component. For addressing the interface, we then consid ...
Using density functional calculations, we studied substoichiometric Ge oxides through a series of crystalline models representing the various oxidation states. We evaluated deviations with respect to a bond-energy description in terms of penalty energies f ...