Phase diagrams and optical properties of phosphide, arsenide, and antimonide binary and ternary III-V nanoalloys

We report a theoretical investigation, at the nanoscale, free of any adjustable parameters, concerning the size, shape, composition, and segregation effects on the melting temperature and energy band gap of zinc-blende III-V semiconductors. The corresponding nanophase diagram is established. From it, the composition and segregation effects on the energy band gap of the ternary semiconducting nanoalloy are deduced. Moreover, the liquid surface energies for AlP, GaP, AlAs, and AlSb have been calculated (0.566 +/- 0.060, 0.510 +/- 0.060, 0.506 +/- 0.060 J/m(2), and 0.441 +/- 0.060 J/m(2), respectively). The information obtained in this study can be used to tune the thermo-optical properties of III-V nanomaterials in nano-optoelectronics.