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Density Functional Theory Modeling of Low-Loss Electron Energy-Loss Spectroscopy in Wurtzite III-Nitride Ternary Alloys

Published online by Cambridge University Press:  12 February 2016

Alberto Eljarrat*
Laboratory of Electron NanoScopies, LENS-MIND-IN2UB, Departament d’Electrόnica, Universitat de Barcelona, Marti i Franqués 1, 08028 Barcelona, Spain
Xavier Sastre
Laboratory of Electron NanoScopies, LENS-MIND-IN2UB, Departament d’Electrόnica, Universitat de Barcelona, Marti i Franqués 1, 08028 Barcelona, Spain
Francesca Peiró
Laboratory of Electron NanoScopies, LENS-MIND-IN2UB, Departament d’Electrόnica, Universitat de Barcelona, Marti i Franqués 1, 08028 Barcelona, Spain
Sónia Estradé
Laboratory of Electron NanoScopies, LENS-MIND-IN2UB, Departament d’Electrόnica, Universitat de Barcelona, Marti i Franqués 1, 08028 Barcelona, Spain
*Corresponding author.
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In the present work, the dielectric response of III-nitride semiconductors is studied using density functional theory (DFT) band structure calculations. The aim of this study is to improve our understanding of the features in the low-loss electron energy-loss spectra of ternary alloys, but the results are also relevant to optical and UV spectroscopy results. In addition, the dependence of the most remarkable features with composition is tested, i.e. applying Vegard’s law to band gap and plasmon energy. For this purpose, three wurtzite ternary alloys, from the combination of binaries AlN, GaN, and InN, were simulated through a wide compositional range (i.e., AlxGa1−xN, InxAl1−xN, and InxGa1−xN, with x=[0,1]). For this DFT calculations, the standard tools found in Wien2k software were used. In order to improve the band structure description of these semiconductor compounds, the modified Becke–Johnson exchange–correlation potential was also used. Results from these calculations are presented, including band structure, density of states, and complex dielectric function for the whole compositional range. Larger, closer to experimental values, band gap energies are predicted using the novel potential, when compared with standard generalized gradient approximation. Moreover, a detailed analysis of the collective excitation features in the dielectric response reveals their compositional dependence, which sometimes departs from a linear behavior (bowing). Finally, an advantageous method for measuring the plasmon energy dependence from these calculations is explained.

Papers from the 4th Joint Congress of the Portuguese and Spanish Microscopy Societies
Copyright © Microscopy Society of America 2016

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