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Home > News > First principles study of structural, electronic and optical properties of indium gallium nitride arsenide lattice matched to gallium arsenide
First principles study of structural, electronic and optical properties of indium gallium nitride arsenide lattice matched to gallium arsenide

First principles calculations in the framework of the full-potential linearized augmented plane wave (FP-LAPW) scheme have been carried out. The dilute-nitride zinc blende (InxGa1−xNyAs1−y) was modeled at selected nitrogen compositions of y=3.125%, 6.25% and 9.375% lattice matched to gallium arsenide (GaAs). We pay attention to the InxGa1−xNyAs1−y alloy which can be perfectly lattice matched to the GaAs over its entire compositional range. In our study, this is achieved when a condition y~2.7x is maintained. The band structure calculations were performed with and without relaxation by using the generalized gradient approximation of Engel and Vosko (EV-GGA) as well as by the modified Becke–Johnson potential exchange (TB-mBJ). The action of the localized potential of subsisted nitrogen atoms was attributed to effect of relaxation. Increasing both indium and nitrogen compositions leads to decreasing energy band gap. In addition a band anti-crossing model (BAC) was also adopted to study the composition dependence of the direct band gap of quaternary alloys, building a bridge between their electronic and linear optical properties.

Keywords

  • Ab initio
  • InGaNAs
  • Lattice matched
  • Band structure
  • Optical properties

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