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Title: Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study

Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather insensitive to the choice of the functional and alloy structural model. The direction of bowing is determined by In cations that give a stronger contribution to the formation of the In{sub x}Ga{sub 1−x}As valence band states with x ≳ 0.5, compared to Ga cations.
Authors:
; ;  [1]
  1. Integrated Systems Laboratory, Department of Information Technology and Electrical Engineering, ETH Zurich, Gloriastrasse 35, 8092 Zurich (Switzerland)
Publication Date:
OSTI Identifier:
22489086
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALLOYS; CATIONS; ELECTRONIC STRUCTURE; GALLIUM ARSENIDES; INDIUM ARSENIDES; POTENTIALS; SEMICONDUCTOR MATERIALS; STRAINS; TERNARY ALLOY SYSTEMS; VALENCE; X-RAY SPECTROSCOPY