Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS
Abstract We investigate the synergistic effects of chromocene intercalation (GeS–Cr $$(\mathrm {C_5H_5})_2$$ ) and randomly distributed sulfur vacancies on the optoelectronic properties of atomically thin GeS using advanced first-principles many-body simulations. We demonstrate the emergence of a ma...
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Nature Portfolio
2025-02-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-88290-z |
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| author | Anthony C. Iloanya Srihari M. Kastuar Gour Jana Chinedu E. Ekuma |
| author_facet | Anthony C. Iloanya Srihari M. Kastuar Gour Jana Chinedu E. Ekuma |
| author_sort | Anthony C. Iloanya |
| collection | DOAJ |
| description | Abstract We investigate the synergistic effects of chromocene intercalation (GeS–Cr $$(\mathrm {C_5H_5})_2$$ ) and randomly distributed sulfur vacancies on the optoelectronic properties of atomically thin GeS using advanced first-principles many-body simulations. We demonstrate the emergence of a magnetic ground state in GeS, driven by weak chemical interactions between the GeS host and the intercalated organometallic chromocene. Using large-scale, first-principles many-body simulations that account for randomly distributed sulfur vacancies and the dielectric screening within the hybrid material, we show the tunability of the optoelectronic features. Specifically, we observe enhanced absorption in the range of $$\sim$$ 0.21 to 3.5 eV, including absorption below the bandgap threshold as the vacancy concentration is tuned between 1 and 5%. The emergent Lifshitz tails are in excellent agreement with our numerical calculations. The predicted features and tunability underscore the potential of defect engineering for applications in magneto-optics and high-density data storage, where precise manipulation of light with magnetic fields is crucial for advanced applications. |
| format | Article |
| id | doaj-art-83d6b68ddadf4ec69d570153bc7509cb |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-83d6b68ddadf4ec69d570153bc7509cb2025-02-09T12:35:13ZengNature PortfolioScientific Reports2045-23222025-02-011511710.1038/s41598-025-88290-zAtomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeSAnthony C. Iloanya0Srihari M. Kastuar1Gour Jana2Chinedu E. Ekuma3Department of Physics, Lehigh UniversityDepartment of Physics, Lehigh UniversityDepartment of Physics, Lehigh UniversityDepartment of Physics, Lehigh UniversityAbstract We investigate the synergistic effects of chromocene intercalation (GeS–Cr $$(\mathrm {C_5H_5})_2$$ ) and randomly distributed sulfur vacancies on the optoelectronic properties of atomically thin GeS using advanced first-principles many-body simulations. We demonstrate the emergence of a magnetic ground state in GeS, driven by weak chemical interactions between the GeS host and the intercalated organometallic chromocene. Using large-scale, first-principles many-body simulations that account for randomly distributed sulfur vacancies and the dielectric screening within the hybrid material, we show the tunability of the optoelectronic features. Specifically, we observe enhanced absorption in the range of $$\sim$$ 0.21 to 3.5 eV, including absorption below the bandgap threshold as the vacancy concentration is tuned between 1 and 5%. The emergent Lifshitz tails are in excellent agreement with our numerical calculations. The predicted features and tunability underscore the potential of defect engineering for applications in magneto-optics and high-density data storage, where precise manipulation of light with magnetic fields is crucial for advanced applications.https://doi.org/10.1038/s41598-025-88290-z |
| spellingShingle | Anthony C. Iloanya Srihari M. Kastuar Gour Jana Chinedu E. Ekuma Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS Scientific Reports |
| title | Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS |
| title_full | Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS |
| title_fullStr | Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS |
| title_full_unstemmed | Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS |
| title_short | Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS |
| title_sort | atomic scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin ges |
| url | https://doi.org/10.1038/s41598-025-88290-z |
| work_keys_str_mv | AT anthonyciloanya atomicscaleintercalationanddefectengineeringforenhancedmagnetismandoptoelectronicpropertiesinatomicallythinges AT sriharimkastuar atomicscaleintercalationanddefectengineeringforenhancedmagnetismandoptoelectronicpropertiesinatomicallythinges AT gourjana atomicscaleintercalationanddefectengineeringforenhancedmagnetismandoptoelectronicpropertiesinatomicallythinges AT chinedueekuma atomicscaleintercalationanddefectengineeringforenhancedmagnetismandoptoelectronicpropertiesinatomicallythinges |