Khalatbari H, Vishkayi S Izadi, Oskouian M, Soleimani H Rahimpour
Computational Nanophysics Laboratory (CNL), Department of Physics, University of Guilan, P. O. Box 41335-1914, Rasht, Iran.
School of Physics, Institute for Research in Fundamental Science (IPM), P. O. Box 19395-5531, Tehran, Iran.
Sci Rep. 2021 Mar 11;11(1):5779. doi: 10.1038/s41598-021-84967-3.
By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS monolayer. The results show that pure 1T-NiS monolayer is a non-magnetic semiconductor. Whereas depending on the species of transition metal atom, the substituted 1T-NiS monolayer can become a magnetic semiconductor (Mn-doped), half-metal (V- and Fe-doped) and magnetic (Cr-doped) or non-magnetic (Co-doped) metal. The results indicate that the magnetism can be controlled by the doping of 3d transition metal atoms on the monolayer. In this paper, the engineering of the electric and magnetic properties of 1T-NiS monolayer is revealed. It is clear that it could have a promising application in new nanoelectronic and spintronic devices.
通过使用密度泛函理论计算，我们研究了V、Cr、Mn、Fe和Co掺杂对1T-NiS单层电子和磁性性质的影响。结果表明，纯1T-NiS单层是一种非磁性半导体。而根据过渡金属原子的种类，取代的1T-NiS单层可以成为磁性半导体（Mn掺杂）、半金属（V和Fe掺杂）以及磁性（Cr掺杂）或非磁性（Co掺杂）金属。结果表明，磁性可以通过在单层上掺杂3d过渡金属原子来控制。本文揭示了1T-NiS单层的电学和磁学性质工程。显然，它在新型纳米电子和自旋电子器件中可能具有广阔的应用前景。
