https://doi.org/10.1140/epjp/s13360-024-05122-1
Regular Article
Electronic and magnetic properties of Mn-doped CdSe nanoribbon: first-principles calculations
1
Institute of Physics Ministry of Science and Education Republic of Azerbaijan, AZ-1143, Baku, Azerbaijan
2
CMD-AC UNEC Research Center, Azerbaijan State University of Economics (UNEC), Istiqlaliyyat Str. 6, AZ-1001, Baku, Azerbaijan
3
Western Caspian University, AZ-1001, Baku, Azerbaijan
a
ismayilova_narmin_84@mail.ru
Received:
22
December
2023
Accepted:
21
March
2024
Published online:
9
April
2024
Using density functional theory calculation, we have investigated structural, electronic and magnetic properties of doped with Mn armchair and zigzag CdSe nanoribbons with various widths. Our study reflects that all the pure armchair and zigzag nanoribbons show semiconducting properties and their band gap decreases monotonically with increasing ribbon widths. Furthermore, the band gap of doped with Mn atoms nanoribbon is closely related to Mn atoms concentrations and their position. To find the stable magnetic states, Mn-doped nanoribbons were optimized in ferromagnetic and antiferromagnetic states. Our calculations show that the ground state is ferromagnetic for the middle doping armchair. The local magnetic moment of the Mn atom is 4.7μB for w = 8 and decreases depending on the Mn concentration. Calculation results reveal that Mn-doped armchair nanoribbon may be good candidates for spintronics due to their good half-metallic ferromagnetism.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
