Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures

de Carvalho, Luiz Cláudio; Schleife, André; Furthmüller, Jürgen; Bechstedt, Friedhelm

doi:10.1103/PhysRevB.85.115121

Title: Distribution of cations in wurtzitic In_xGa_1-xN and In_xAl_1-xN alloys: Consequences for energetics and quasiparticle electronic structures

Journal Article · Tue Mar 27 00:00:00 EDT 2012 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.85.115121· OSTI ID:1098590

de Carvalho, Luiz Cláudio; Schleife, André; Furthmüller, Jürgen; Bechstedt, Friedhelm

The ternary, isostructural, wurtzite-derived group-III mononitride alloys In_xGa_1-xN andIn_xAl_1-xN are reexamined within a cluster expansion approach. Using density functional theory together with the AM05 exchange-correlation functional, the total energies and the optimized atomic geometries of all 22 clusters classes of the cluster expansion for each material system are calculated. The computationally demanding calculation of the corresponding quasiparticle electronic structures is achieved for all cluster classes by means of a recently developed scheme to approximately solve the quasiparticle equation based on the HSE06 hybrid functional and the G₀W₀ approach. Using two different alloy statistics, the configurational averages for the lattice parameters, the mixing enthalpies, and the bulk moduli are calculated. The composition-dependent electronic structures of the alloys are discussed based on configurationally averaged electronic states, band gaps, and densities of states. Ordered cluster arrangements are found to be energetically rather unfavorable, however, they possess the smallest energy gaps and, hence, contribute to light emission. The influence of the alloy statistics on the composition dependencies and the corresponding bowing parameters of the band gaps is found to be significant and should, hence, lead to different signatures in the optical-absorption or -emission spectra.

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Sponsoring Organization:: USDOE

OSTI ID:: 1098590

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 85 Journal Issue: 11; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Distribution of cations in wurtzitic In_xGa_1-xN and In_xAl_1-xN alloys: Consequences for energetics and quasiparticle electronic structures