Ni(NCS) monolayer: a robust bipolar magnetic semiconductor
Searching for experimentally feasible intrinsic two-dimensional ferromagnetic semiconductors is of great significance for applications of nanoscale spintronic devices. Here, based on the first-principles calculations, an Ni(NCS) 2 monolayer was systematically investigated. The results showed that th...
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Published in | Nanoscale Vol. 13; no. 39; pp. 16564 - 1657 |
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Main Authors | , , , , , , |
Format | Journal Article |
Published |
14.10.2021
|
Online Access | Get full text |
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Summary: | Searching for experimentally feasible intrinsic two-dimensional ferromagnetic semiconductors is of great significance for applications of nanoscale spintronic devices. Here, based on the first-principles calculations, an Ni(NCS)
2
monolayer was systematically investigated. The results showed that the Ni(NCS)
2
monolayer was a robust bipolar ferromagnetic semiconductor with a moderate bandgap of ∼1.5 eV. Based on the Monte Carlo simulation, its Curie temperature was about 37 K. Interestingly, the Ni(NCS)
2
monolayer remains ferromagnetic ordering when strain and electron doping were applied. However, ferromagnetic-to-antiferromagnetic phase transition occurred when high concentrations of holes were doped. Besides, the Ni(NCS)
2
monolayer is confirmed to be potentially exfoliated from its bulk forms due to its small exfoliated energy. Finally, the Ni(NCS)
2
monolayer's thermodynamic, dynamic, and mechanical stabilities were confirmed by the phonon spectrum calculation,
ab initio
molecular dynamics simulation and elastic constants calculation, respectively. The results showed that the Ni(NCS)
2
monolayer, as a novel 2D ferromagnetic candidate material of new magnetic molecular framework materials, may have a promising potential for magnetic nanoelectronic devices.
An Ni(NCS)
2
monolayer is a robust bipolar magnetic semiconductor, in which completely spin-polarized currents with reversible spin polarization can be created and controlled simply by applying a gate voltage. |
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Bibliography: | 10.1039/d1nr04816c Electronic supplementary information (ESI) available. See DOI |
ISSN: | 2040-3364 2040-3372 |
DOI: | 10.1039/d1nr04816c |