Embedding rare-earth monopnictide nanoparticles into III-V semiconductors enables unique optical, electrical, and thermal properties for THz photoconductive switches, tunnel junctions, and thermoelectric devices. Despite the high structural quality and control over growth, particle size (<3 nm), and density, the underlying electronic structure of these nanocomposite materials has only been hypothesized. Structural and electronic properties of ErAs nanoparticles with different shapes and sizes (cubic to spherical, 1.14, 1.71, and 2.28 nm) in AlAs, GaAs, InAs, and their alloys are investigated using first-principles calculations, revealing that spherical nanoparticles have lower formation energies. For the lowest-energy nanoparticles, the Fermi level is pinned near midgap in GaAs and AlAs but resonant in the conduction band in InAs. The Fermi level is shifted down as the particle size increases and is pinned on an absolute energy scale considering the band alignment at AlAs/GaAs/InAs interfaces, offering insights into the rational design of these nanomaterials.
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