https://doi.org/10.1140/epjp/s13360-024-05598-x
Regular Article
Unraveling effects of manganese and oxygen substitution on electronic and magnetic properties of ZrS2 monolayer
1
Department of Physics, School of Education, Can Tho University, Can Tho City, Viet Nam
2
Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam
3
Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, Vietnam
4
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado Postal 14, 22800, Ensenada, Baja California Código Postal, Mexico
5
Institute of Theoretical and Applied Research, Duy Tan University, 100000, Ha Noi, Viet Nam
6
Faculty of Natural Sciences, Duy Tan University, 550000, Da Nang, Viet Nam
Received:
21
June
2024
Accepted:
28
August
2024
Published online:
11
September
2024
In this work, doping with manganese (Mn) and oxygen (O) is proposed to modify the electronic and magnetic properties of ZrS2 monolayer. Pristine ZrS2 monolayer is a non-magnetic two-dimensional (2D) semiconductor material with indirect band gap of 1.20(2.02) eV obtained from PBE(HSE06)-based calculations. The monolayer is significantly magnetized under effects of single Zr vacancy with a total magnetic moment of 2.98 μB. Herein, magnetic properties are produced mainly by S atoms around Zr vacancy site. Significant magnetization with a total magnetic moment of 1.00 μB is also achieved by Mn doping. In this case, the magnetic semiconductor nature is induced with spin-up and spin-down energy gaps of 1.22 and 0.96 eV, respectively. Considering the spin orientation, it is found that small distance between Mn-Mn impurities is favorable for an antiferromagnetic state with zero total magnetic moment in 2Mn-doped system. Further separating Mn-Mn impurities, the system becomes ferromagnetic with a total magnetic moment of 6.00 μB. The monolayer is metallized upon creating single S vacancy, while the indirect-to-direct gap transition with a slight increase of band gap takes place when doping ZrS2 monolayer with O atom. In both cases, the non-magnetic nature is preserved. Codoping with O atom enhances significantly the magnetic properties of Mn-doped system, preserving the feature-rich magnetic semiconductor behavior. Our results may introduce efficient approaches to make ZrS2 monolayer a promising 2D candidate for optoelectronic and spintronic applications.
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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.
