Ab initio study of energy band structures of GaAs nanoclusters

Jiang, J.; Gao, B.; Han, T.-T.; Fu, Y.
March 2009
Applied Physics Letters;3/2/2009, Vol. 94 Issue 9, pN.PAG
Academic Journal
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.


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