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Tạp chí quốc tế 2024
Số tạp chí 139(2024) Trang: 815
Tạp chí: The European Physical Journal Plus

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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