Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations

Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations

In this work, the structural and optical properties of calcium monochalcogenide nanoparticles were numerically examined by using Density Functional Theory and Time Dependent Density Functional Theory. The composition of the examined nanoparticles was obtained from an initial cubic-like building bloc...

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Bibliographic Details
Main Authors: Panagiotis G. Moustris, Alexandros G. Chronis, Fotios I. Michos, Nikos Aravantinos-Zafiris, Mihail M. Sigalas
Format: Article
Language:English
Published: MDPI AG 2025-04-01
Series:Crystals
Subjects:
calcium monochalcogenides
density functional theory
absorption spectrum
exotic nanoparticles
Online Access:https://www.mdpi.com/2073-4352/15/5/392
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