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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MDPI AG
2025-04-01
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| Series: | Crystals |
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| author | Panagiotis G. Moustris Alexandros G. Chronis Fotios I. Michos Nikos Aravantinos-Zafiris Mihail M. Sigalas |
| author_facet | Panagiotis G. Moustris Alexandros G. Chronis Fotios I. Michos Nikos Aravantinos-Zafiris Mihail M. Sigalas |
| author_sort | Panagiotis G. Moustris |
| collection | DOAJ |
| description | 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 block of the form Ca<sub>4</sub>Y<sub>4</sub>, where Y could be one of the chalcogen elements sulfur, selenium, and tellurium, after its proper numerical examination to check their structural stability. The examined nanoparticles were then created from these initial cubic-like building blocks after their elongation along one, two, and three perpendicular directions. Τhe Absorption Spectrum, the Binding Energy, together with the highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gap, were included in the calculations of the studied calcium monochalcogenides. The calculations provided numerical evidence regarding the existence of stable structures for a wide range of morphologies. In addition, the examination of the properties of such nanostructures after placing different kinds of defects was also included in the calculations, thus leading to new groups of nanoparticles with several potential uses in technological applications, such as hydrogen storage, CO<sub>2</sub> capture, and ultraviolet-responsive devices. |
| format | Article |
| id | doaj-art-9e0eee29910e4ddbbd7d9df87779333b |
| institution | DOAJ |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-9e0eee29910e4ddbbd7d9df87779333b2025-08-20T03:14:32ZengMDPI AGCrystals2073-43522025-04-0115539210.3390/cryst15050392Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT CalculationsPanagiotis G. Moustris0Alexandros G. Chronis1Fotios I. Michos2Nikos Aravantinos-Zafiris3Mihail M. Sigalas4Department of Materials Science, University of Patras, 26504 Patras, GreeceDepartment of Materials Science, University of Patras, 26504 Patras, GreeceDepartment of Materials Science, University of Patras, 26504 Patras, GreeceDepartment of Environment, Ionian University, 29100 Zakynthos, GreeceDepartment of Materials Science, University of Patras, 26504 Patras, GreeceIn 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 block of the form Ca<sub>4</sub>Y<sub>4</sub>, where Y could be one of the chalcogen elements sulfur, selenium, and tellurium, after its proper numerical examination to check their structural stability. The examined nanoparticles were then created from these initial cubic-like building blocks after their elongation along one, two, and three perpendicular directions. Τhe Absorption Spectrum, the Binding Energy, together with the highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gap, were included in the calculations of the studied calcium monochalcogenides. The calculations provided numerical evidence regarding the existence of stable structures for a wide range of morphologies. In addition, the examination of the properties of such nanostructures after placing different kinds of defects was also included in the calculations, thus leading to new groups of nanoparticles with several potential uses in technological applications, such as hydrogen storage, CO<sub>2</sub> capture, and ultraviolet-responsive devices.https://www.mdpi.com/2073-4352/15/5/392calcium monochalcogenidesdensity functional theoryabsorption spectrumexotic nanoparticles |
| spellingShingle | Panagiotis G. Moustris Alexandros G. Chronis Fotios I. Michos Nikos Aravantinos-Zafiris Mihail M. Sigalas Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations Crystals calcium monochalcogenides density functional theory absorption spectrum exotic nanoparticles |
| title | Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations |
| title_full | Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations |
| title_fullStr | Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations |
| title_full_unstemmed | Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations |
| title_short | Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations |
| title_sort | structural and optical properties of defected and exotic calcium monochalcogenide nanoparticles insights from dft and td dft calculations |
| topic | calcium monochalcogenides density functional theory absorption spectrum exotic nanoparticles |
| url | https://www.mdpi.com/2073-4352/15/5/392 |
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