Structural stability, electronic structure and optical properties of dimension controlled self-assembled structures from clusters of cadmium telluride

TL;DR

This study uses first-principles calculations to explore the stability, electronic, and optical properties of 1D, 2D, and 3D cadmium telluride nanostructures assembled from clusters, revealing stable configurations and their electronic characteristics.

Contribution

It presents the first theoretical investigation of cluster-assembled cadmium telluride nanostructures across different dimensions, identifying the most stable arrangements and their properties.

Findings

Face centered stacking is most stable among 3D structures.

Cluster monolayers derived from face centered structures are most stable.

Cluster chains with more inter-cluster bonds are dynamically stable.

Abstract

We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk 3D self-assemblies form in 2D stacked structures for different cubic lattices. The face centered stacking is the most stable as 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 most stable. Further, the cluster chains (or wires) with more number of inter-cluster bonds are also seen to be dynamically stable. The electronic structure, bandgap, dielectric constant and absorption spectra along with the phonon dispersions are discussed for these self-assembled nanostructures.