Modeling the ternary chalcogenide Na2MoSe4 from first-principles
In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a theoretical study of sodium molybdenum selenide (Na2MoSe4). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na2MoSe4. We find that the equilibrium structure of Na2MoSe4 is a simple orthorhombic (oP) lattice, with space group Pnma, as evidenced by thermodynamics. Finally, meta-GGA computations were performed to model the band structure of oP Na2MoSe4 at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that oP Na2MoSe4 has a direct bandgap at the Γ point that is suitable for optoelectronics. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na2MoSe4.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:33 |
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| Enthalten in: |
Journal of physics. Condensed matter : an Institute of Physics journal - 33(2021), 2 vom: 13. Jan., Seite 025501 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Palos, Etienne [VerfasserIn] |
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| Anmerkungen: |
Date Revised 29.01.2022 published: Print Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1088/1361-648X/abaf91 |
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NLM316249831 |
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| 500 | |a published: Print | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a theoretical study of sodium molybdenum selenide (Na2MoSe4). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na2MoSe4. We find that the equilibrium structure of Na2MoSe4 is a simple orthorhombic (oP) lattice, with space group Pnma, as evidenced by thermodynamics. Finally, meta-GGA computations were performed to model the band structure of oP Na2MoSe4 at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that oP Na2MoSe4 has a direct bandgap at the Γ point that is suitable for optoelectronics. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na2MoSe4 | ||
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| 700 | 1 | |a Reyes-Serrato, Armando |e verfasserin |4 aut | |
| 700 | 1 | |a Alonso-Nuñez, Gabriel |e verfasserin |4 aut | |
| 700 | 1 | |a Sánchez, J Guerrero |e verfasserin |4 aut | |
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