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Theory of the electronic structure of dilute nitride alloys: beyond the band-anti-crossing model

E P O'Reilly1, A Lindsay1 and S Fahy1,2

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We use an sp3s* tight-binding Hamiltonian to investigate the band-anti-crossing (BAC) model for dilute GaNxAs1−x alloys. The BAC model describes the strong band-gap bowing at low N composition x in terms of an interaction between the conduction band edge (E) and a higher-lying band of localized nitrogen resonant states (E+). We demonstrate that the E level can be described very accurately by the BAC model, in which we treat the nitrogen levels explicitly using a linear combination of isolated nitrogen resonant states (LCINS). We also use the LCINS results to identify E+ in the full tight-binding calculations, showing that at low N composition E+ forms a sharp resonance in the conduction band Γ-related density of states, which broadens rapidly at higher N composition when the E+ level rises in energy to become degenerate with the larger L-related density of states. We then turn to the conduction band dispersion, showing that the two-level BAC model must be modified to give a quantitative understanding of the dispersion. We demonstrate that the unexpectedly large electron effective mass values observed in some GaNAs samples are due to hybridization between the conduction band edge and nitrogen states close to the band edge. Finally we show that there is a fundamental connection between the strong composition-dependence of the conduction-band-edge energy and the n-type carrier scattering cross-section in Ga(In)NxAs1−x alloys, imposing general limits on the carrier mobility, comparable to the highest measured mobility in such alloys.


PACS

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

71.20.Gj Other metals and alloys

72.20.Ee Mobility edges; hopping transport

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Dates

Issue 31 (11 August 2004)

Received 12 March 2004

Published 23 July 2004



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