Total energy calculation for the metallic hcp phase of Zn in the bulk, layered, and quantum dot limits

TL;DR

This study uses total energy calculations to analyze the structural and electronic properties of metallic hcp Zn across bulk, layered, and quantum dot forms, revealing consistent orbital hybridization and dimensionality-dependent electronic behaviors.

Contribution

It provides a comprehensive comparison of Zn's properties from bulk to quantum dot scales, highlighting the persistence of orbital hybridization and dimensional effects.

Findings

Orbital hybridization of Zn 4s, 3p, 3d orbitals is consistent across all forms.

Layered systems exhibit lamellar electronic properties.

Quantum dots show zero-dimensional electronic behavior.

Abstract

The structural and electronic properties of the metallic hcp phase of Zn in the bulk, monolayer, bilayer, and quantum dot limits have been studied by using total energy calculations. From our calculated density of states and electronic band structure, in agreement with previous work, bulk hybridization of the Zn--$4s$, $3p$, and $3d$ orbitals is obtained. Furthermore, we found that this orbital hybridization is also obtained for the monolayer, bilayer, and quantum dot systems. At the same time, we found that the Zn monolayer and bilayer systems show electronic properties characteristic of lamellar systems, while the quantum dot system shows the behavior predicted for a 0D system.