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PKP Metadata Items |
Metadata for this Document |
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| 1. |
Title |
Title of document |
First-principles investigation of electronic, elastic, optical and thermoelectric properties of strontium-based anti-perovskite Sr3MN (M= P and As) for potential applications in optoelectronic and thermoelectric devices |
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| 2. |
Creator |
Author's name, affiliation, country |
S. Bouhmaidi; Laboratory of Advanced Science and Technologies, FPL, Abdelmalek Essaadi University, Tetouan, Morocco; Morocco |
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| 2. |
Creator |
Author's name, affiliation, country |
R. K. Pingak; Department of Physics, Faculty of Sciences and Engineering, University of Nusa Cendana, Kupang, 85001, Indonesia; Indonesia |
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| 2. |
Creator |
Author's name, affiliation, country |
L. Setti; Laboratory of Advanced Science and Technologies, FPL, Abdelmalek Essaadi University, Tetouan, Morocco; Morocco |
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| 3. |
Subject |
Discipline(s) |
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| 3. |
Subject |
Keyword(s) |
Anti-perovskite Sr3MN; DFT; Optoelectronic properties; Thermoelectric properties |
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| 4. |
Description |
Abstract |
This work aims to study the electronic, elastic, optical and thermoelectric properties of the cubic Sr3MN (M=P and As) anti-perovskites. The properties of the cubic Sr3PN are investigated for the first time in this work while those of the Sr3AsN are compared with other theoretical results in the literature. The Density Functional Theory (DFT) implemented in the Quantum Espresso (QE) package with the GGA-PBE functional was used throughout this study. Sr3PN and Sr3AsN were found to be chemically and mechanically stable with optimized lattice parameters of 5.07 Å and 5.11 Å, respectively. Results also showed that the two compounds are p-type semiconductors with direct band gaps of 0.56 eV and 0.45 eV for the respective compounds. The materials are also predicted to have exceptional optical properties including high absorption in the order of cm-1 in the visible and ultraviolet region and hence are promising optoelectronic materials. Moreover, the calculated thermoelectric properties of the two materials strongly suggest that the two materials are potential for thermoelectric applications |
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| 5. |
Publisher |
Organizing agency, location |
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Contributor |
Sponsor(s) |
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| 7. |
Date |
(YYYY-MM-DD) |
18-10-2023
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| 8. |
Type |
Status & genre |
Peer-reviewed Article |
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| 8. |
Type |
Type |
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| 9. |
Format |
File format |
PDF |
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| 10. |
Identifier |
Uniform Resource Identifier |
https://revues.imist.ma/index.php/morjchem/article/view/41366 |
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| 10. |
Identifier |
Digital Object Identifier (DOI) |
https://doi.org/10.48317/IMIST.PRSM/morjchem-v11i04.41366 |
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| 11. |
Source |
Title; vol., no. (year) |
Moroccan Journal of Chemistry; Vol 11, No 04 (2023): pp. 897-1318 |
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Language |
English=en |
en |
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| 13. |
Relation |
Supp. Files |
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| 14. |
Coverage |
Geo-spatial location, chronological period, research sample (gender, age, etc.) |
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| 15. |
Rights |
Copyright and permissions |
Copyright (c) 2023 Moroccan Journal of Chemistry
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