Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering
Abstract The influence of epitaxial strain on the electronic, magnetic, and optical properties of the distorted double perovskite Ca2FeOsO6 is studied. These calculations show that the compound realizes a monoclinic structure with P21/n space group from −6% to +6% strain. While it retains ferrimagne...
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2022-09-01
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| Series: | Advanced Science |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/advs.202106037 |
| _version_ | 1797817483957108736 |
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| author | Paresh C. Rout Udo Schwingenschlögl |
| author_facet | Paresh C. Rout Udo Schwingenschlögl |
| author_sort | Paresh C. Rout |
| collection | DOAJ |
| description | Abstract The influence of epitaxial strain on the electronic, magnetic, and optical properties of the distorted double perovskite Ca2FeOsO6 is studied. These calculations show that the compound realizes a monoclinic structure with P21/n space group from −6% to +6% strain. While it retains ferrimagnetic ordering with a net magnetic moment of 2 μB per formula unit at low strain, it undergoes transitions into E‐antiferromagnetic and C‐antiferromagnetic phases at −5% and +5% strain, respectively. It is shown that spin frustration reduces the critical temperature of the ferrimagnetic ordering from the mean field value of 600–350 K, in excellent agreement with the experimental value of 320 K. It is also shown that the critical temperature can be tuned efficiently through strain and that the spin coherence length surpasses that of Sr2FeMoO6 under tensile strain. An indirect‐to‐direct bandgap transition is observed at +5% strain. Localization of the valence and conduction states on different transition metal sublattices enables efficient electron–hole separation upon photoexcitation. The calculated spectroscopic limited maximum efficiency of up to 33% points to excellent potential of Ca2FeOsO6 in solar cell applications. |
| first_indexed | 2024-03-13T08:54:06Z |
| format | Article |
| id | doaj.art-302f982ec5c54cd7b205199f4da459b3 |
| institution | Directory Open Access Journal |
| issn | 2198-3844 |
| language | English |
| last_indexed | 2024-03-13T08:54:06Z |
| publishDate | 2022-09-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advanced Science |
| spelling | doaj.art-302f982ec5c54cd7b205199f4da459b32023-05-29T04:01:40ZengWileyAdvanced Science2198-38442022-09-01926n/an/a10.1002/advs.202106037Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain EngineeringParesh C. Rout0Udo Schwingenschlögl1Physical Sciences and Engineering Division (PSE) King Abdullah University of Science and Technology (KAUST) Thuwal 23955‐6900 Saudi ArabiaPhysical Sciences and Engineering Division (PSE) King Abdullah University of Science and Technology (KAUST) Thuwal 23955‐6900 Saudi ArabiaAbstract The influence of epitaxial strain on the electronic, magnetic, and optical properties of the distorted double perovskite Ca2FeOsO6 is studied. These calculations show that the compound realizes a monoclinic structure with P21/n space group from −6% to +6% strain. While it retains ferrimagnetic ordering with a net magnetic moment of 2 μB per formula unit at low strain, it undergoes transitions into E‐antiferromagnetic and C‐antiferromagnetic phases at −5% and +5% strain, respectively. It is shown that spin frustration reduces the critical temperature of the ferrimagnetic ordering from the mean field value of 600–350 K, in excellent agreement with the experimental value of 320 K. It is also shown that the critical temperature can be tuned efficiently through strain and that the spin coherence length surpasses that of Sr2FeMoO6 under tensile strain. An indirect‐to‐direct bandgap transition is observed at +5% strain. Localization of the valence and conduction states on different transition metal sublattices enables efficient electron–hole separation upon photoexcitation. The calculated spectroscopic limited maximum efficiency of up to 33% points to excellent potential of Ca2FeOsO6 in solar cell applications.https://doi.org/10.1002/advs.202106037double perovskiteferrimagnetismphotovoltaicsspin coherencestrain engineering |
| spellingShingle | Paresh C. Rout Udo Schwingenschlögl Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering Advanced Science double perovskite ferrimagnetism photovoltaics spin coherence strain engineering |
| title | Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering |
| title_full | Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering |
| title_fullStr | Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering |
| title_full_unstemmed | Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering |
| title_short | Large Spin Coherence Length and High Photovoltaic Efficiency of the Room Temperature Ferrimagnet Ca2FeOsO6 by Strain Engineering |
| title_sort | large spin coherence length and high photovoltaic efficiency of the room temperature ferrimagnet ca2feoso6 by strain engineering |
| topic | double perovskite ferrimagnetism photovoltaics spin coherence strain engineering |
| url | https://doi.org/10.1002/advs.202106037 |
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