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

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 differen...

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Bibliographic Details
Published in:arXiv.org 2022-05
Main Authors: Chavan, Kashinath T, Chandra, Sharat
Format: Article
Language:English
Subjects:
Absorption spectra
Cadmium telluride
Cadmium tellurides
Clusters
Electronic structure
Electrons
First principles
Lattices
Monolayers
Nanostructure
Optical properties
Self-assembly
Structural stability
Zincblende
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Summary: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.
ISSN:2331-8422