Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study
Abstract Besides the symmetry breaking of Janus transition metal dichalcogenides (TMDs), Janus-based Diluted Magnetic Semiconductors (DMS) are attractive to study considering the local symmetry of transition metal (TM) dopant/adatom. This study conducts a first-principles calculation of magnetic pro...
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Nature Portfolio
2024-11-01
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| Online Access: | https://doi.org/10.1038/s41598-024-77938-x |
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| author | Yisehak Gebredingle Heesang Kim Nammee Kim |
| author_facet | Yisehak Gebredingle Heesang Kim Nammee Kim |
| author_sort | Yisehak Gebredingle |
| collection | DOAJ |
| description | Abstract Besides the symmetry breaking of Janus transition metal dichalcogenides (TMDs), Janus-based Diluted Magnetic Semiconductors (DMS) are attractive to study considering the local symmetry of transition metal (TM) dopant/adatom. This study conducts a first-principles calculation of magnetic properties in TM (V, Cr, Mn, Fe, and Co) -- doped and adsorbed Janus WSSe. Our results reveal that TM’s atomic/ionic size impacts d-p-d orbital overlap, affecting bond length/angle and defect state positions. The result shows that V-doped WSSe exhibits long-range ferromagnetic order sustained by itinerant carriers and W atom spin-orbital coupling (SOC). The mechanism of d-p-d orbital hybridization is highlighted with an overlapping density of states and spin-density plots. Moreover, an enhanced magnetic anisotropy energy (MAE) is observed in Fe/Co-doped and Mn/Fe-adsorbed systems, with the easy axis aligning to the c-axis. The orbital contribution of MAE provided explains the relationship between states near the Fermi and MAE. On the other hand, the adsorption of V and Cr aligns the easy axis to the a-b plane, for which we have systematically explained the contribution of the spin-flip term in MAE. This research provides insights and a guideline for further exploration of 2D DMS for spintronics and spin-related phenomena. |
| format | Article |
| id | doaj-art-c7cbc4651e3e490e88bc55f28b71bc71 |
| institution | DOAJ |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
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| spelling | doaj-art-c7cbc4651e3e490e88bc55f28b71bc712025-08-20T02:51:15ZengNature PortfolioScientific Reports2045-23222024-11-0114111310.1038/s41598-024-77938-xDefect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles studyYisehak Gebredingle0Heesang Kim1Nammee Kim2Department of Physics, Soongsil UniversityDepartment of Physics, Soongsil UniversityDepartment of Physics, Soongsil UniversityAbstract Besides the symmetry breaking of Janus transition metal dichalcogenides (TMDs), Janus-based Diluted Magnetic Semiconductors (DMS) are attractive to study considering the local symmetry of transition metal (TM) dopant/adatom. This study conducts a first-principles calculation of magnetic properties in TM (V, Cr, Mn, Fe, and Co) -- doped and adsorbed Janus WSSe. Our results reveal that TM’s atomic/ionic size impacts d-p-d orbital overlap, affecting bond length/angle and defect state positions. The result shows that V-doped WSSe exhibits long-range ferromagnetic order sustained by itinerant carriers and W atom spin-orbital coupling (SOC). The mechanism of d-p-d orbital hybridization is highlighted with an overlapping density of states and spin-density plots. Moreover, an enhanced magnetic anisotropy energy (MAE) is observed in Fe/Co-doped and Mn/Fe-adsorbed systems, with the easy axis aligning to the c-axis. The orbital contribution of MAE provided explains the relationship between states near the Fermi and MAE. On the other hand, the adsorption of V and Cr aligns the easy axis to the a-b plane, for which we have systematically explained the contribution of the spin-flip term in MAE. This research provides insights and a guideline for further exploration of 2D DMS for spintronics and spin-related phenomena.https://doi.org/10.1038/s41598-024-77938-xWSSeDefect statesDopingAdsorptiond-p-d hybridizationMagnetic anisotropy |
| spellingShingle | Yisehak Gebredingle Heesang Kim Nammee Kim Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study Scientific Reports WSSe Defect states Doping Adsorption d-p-d hybridization Magnetic anisotropy |
| title | Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study |
| title_full | Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study |
| title_fullStr | Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study |
| title_full_unstemmed | Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study |
| title_short | Defect states in magnetically “seasoned” WSSe – adsorption and doping effects of magnetic transition metals X = V, Cr, Mn, Fe, Co – a comprehensive first-principles study |
| title_sort | defect states in magnetically seasoned wsse adsorption and doping effects of magnetic transition metals x v cr mn fe co a comprehensive first principles study |
| topic | WSSe Defect states Doping Adsorption d-p-d hybridization Magnetic anisotropy |
| url | https://doi.org/10.1038/s41598-024-77938-x |
| work_keys_str_mv | AT yisehakgebredingle defectstatesinmagneticallyseasonedwsseadsorptionanddopingeffectsofmagnetictransitionmetalsxvcrmnfecoacomprehensivefirstprinciplesstudy AT heesangkim defectstatesinmagneticallyseasonedwsseadsorptionanddopingeffectsofmagnetictransitionmetalsxvcrmnfecoacomprehensivefirstprinciplesstudy AT nammeekim defectstatesinmagneticallyseasonedwsseadsorptionanddopingeffectsofmagnetictransitionmetalsxvcrmnfecoacomprehensivefirstprinciplesstudy |