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First-principles predictions of electronic properties of GaAs1-x-y
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Significant efficiency droop is a major concern for light-emitting diodes and laser diodes operating at high current density. Recent study has suggested that heavily Bi-alloyed GaAs can decrease the non-radiative Auger recombination and therefore alleviate the efficiency droop. Using density functional theory, we studied a newly fabricated quaternary alloy, GaAs
yPyBix, which can host significant amounts of Bi, through calculations of its band gap, spin-orbit splitting, and band offsets with GaAs. We found that the band gap changes of GaAs
yPyBix relative to GaAs are determined mainly by the local structural changes around P and Bi atoms rather than their electronic structure differences. To obtain alloy with lower Auger recombination than GaAs bulk, we identified the necessary constraints on the compositions of P and Bi. Finally, we demonstrated that GaAs/GaAs1-
heterojunctions with potentially low Auger recombination can exhibit small lattice mismatch and large enough band offsets for strong carrier confinement. This work shows that the electronic properties of GaAs
yPyBix are potentially suitable for high-power infrared light-emitting diodes and laser diodes with improved efficiency.
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