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.