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In an effort to build a stronger microscopic foundation for radiation damagemodels in gallium arsenide (GaAs), the electronic properties ofradiation-induced damage clusters are studied with atomistic simulations.Molecular dynamics simulations are used to access the time and length scalesrequired for direct simulation of a collision cascade, and density functionaltheory simulations are used to calculate the electronic properties of isolateddamaged clusters that are extracted from these cascades. To study the physicalproperties of clusters, we analyze the statistics of a randomly-generatedensemble of damage clusters because no single cluster adequately representsthis class of defects. The electronic properties of damage clusters areaccurately described by a classical model of the electrical charging of asemiconducting sphere embedded in an uniform dielectric. The effective band gapof the cluster depends on the degree of internal structural damage, and the gapcloses to form a metal in the high-damage limit. We estimate the Fermi level ofthis metallic state, which corresponds to high-energy amorphous GaAs, to be0.46 +/- 0.07 eV above the valence band edge of crystalline GaAs.

Simulation and modeling of the electronic structure of GaAs damage clusters