Ab initio study of energy band structures of GaAs nanoclusters

• Electronic states and optical transitions of hydrogen terminated GaAs nanoclusters up to 16.9 nm in diameter were studied using a large-scale quantum chemistry approach called central insertion scheme by which the quantum confinement effect is shown to quantitatively agree with experimental results. The ab initio study further reveals that the effective mass of the conduction-band electron (valence-band hole) in the GaAs nanocluster is larger (smaller) than the bulk material value.

Nyckelord

ab initio calculations

conduction bands

effective mass

gallium

arsenide

III-V semiconductors

nanostructured materials

electronic states

laser-ablation

quantum dots

nanocrystals

nanoparticles

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