We report a first-principles theory-based study of the
stability,
electronic structure, and optical properties of cluster-assembled
materials in various one-dimensional (1D), two-dimensional (2D), and
three-dimensional (3D) nanostructures using a cagelike Cd9Te9 cluster as the superatom. The bulk 3D self-assemblies
form in 2D stacked structures for different cubic lattices. The face-centered
stacking is the most stable compared to the simple cubic, body-centered,
and zinc blende-type stackings. The 2D stacks are formed as cluster-assembled
monolayers, and the monolayer derived from the face-centered structure
is the most stable. Further, the cluster chains (or wires) with more
number of intercluster bonds are also seen to be dynamically stable.
Due to quantum confinement, the energy gap of CdTe self-assemblies
increases from the 3D to 2D to 1D nanostructures. The electronic structure,
band gap, dielectric constant, and absorption spectra along with the
phonon dispersions are discussed for these self-assembled nanostructures.
The dielectric properties of these self-assembled nanostructures point
to their potential applications in fabricating solar cells.