通过单层 PtS2 的置换掺杂获得二维磁性半导体

IF 4.3 3区材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC ACS Applied Electronic Materials Pub Date : 2024-09-20 DOI:10.1021/acsaelm.4c01196

Zeyneb Bordjiba, Paresh C. Rout, Minglei Sun, Athmane Meddour, Udo Schwingenschlögl

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摘要

通过第一原理计算，我们研究了单层掺杂 3d 过渡金属的 PtS2 的电子和磁性能。通过掺杂 Ti 和 Ni，我们获得了非磁性半导体；通过掺杂 V 和 Cr，我们获得了半金属；通过掺杂 Co，我们获得了铁磁性半导体；通过掺杂 Mn 和 Fe，我们获得了反铁磁性半导体。产生的总磁矩可达 3 μB。居里温度是通过均场近似的海森堡模型和蒙特卡罗模拟确定的。1T 相过渡金属二卤化物被证明是实现二维磁性半导体的一个前景广阔的平台。

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Two-Dimensional Magnetic Semiconductors by Substitutional Doping of Monolayer PtS2

Using first-principles calculations, we study the electronic and magnetic properties of monolayer PtS₂ doped substitutionally with 3d transition metals. We obtain nonmagnetic semiconductors by doping with Ti and Ni, half-metals by doping with V and Cr, ferromagnetic semiconductors by doping with Co, and antiferromagnetic semiconductors by doping with Mn and Fe. Total magnetic moments of up to 3 μ_B are created. The Curie temperature is determined by means of a Heisenberg model in the mean-field approximation and adopting Monte Carlo simulations. 1T phase transition-metal dichal-cogenides turn out to be a promising platform for realizing two-dimensional magnetic semiconductors.

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