Structural and electronic properties of GaAsBi

The structural and electronic properties of the GaAs1−xBix ternary alloy are investigated by means of two first principles and full potential methods, the linear augmented plane waves (FPLAPW) method and a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) which enables an accurate treatment of the interstitial regions. In particular, we have found that the maximal GaBi mole fraction xx for which GaBixAs1−x remains a semiconductor is probably around x=0.5x=0.5. The electronic properties of (GaAs)m/(GaBi)n quantum well superlattices (SLs) have also been calculated and it is found that such SLs are semiconductors when mm is larger or equal to nn.