On the Ferromagnetism and Band Tailoring of CrI₃Single Layer

Abstract

CrI3 single layer, as a two‐dimensional magnet, is of great interest for next generation ultra‐thin spintronics. In this letter, based on first principles calculation, the electronic structure and magnetic behavior of CrI3 single layer are studied. The extremely strong Cr 3d–I 5p hybridization, which is responsible for the exceptional ferromagnetic behavior and the highest magnetic ordering temperature among the CrX3 (X = Cl, Br, I) family, can be ascribed to the impetuous covalency of iodine. An insulator to half metal transition can be regulated by the strategy to form a Cr defect in the pristine monolayer and this unique electron state is independent of the defect concentration and the value of electron correlation. Meanwhile, the half metal becomes an itinerant ferromagnet mediated by I 5p conduction electron, a potential candidate for real application.

Unconventional ferrimagnetism and enhanced magnetic ordering temperature in monolayer CrCl3 by introducing O impurities and Cl vacancies

“…The prediction of the magnetic ordering temperature for a FIM system via MC simulation is not straightforward, since the system does not obey the Curie-Weiss law. However, for qualitative comparison with the other phases, it can be proposed a simplified approach based on mean field approximation [25,48]. The mean field GGA + U estimates of T C for the pristine CrCl 3 monolayer (60 K) is comparable with MC simulations of this paper (table 1), while the mean field critical temperature for the O-CrCl 3 monolayer is relatively high (110 K).…”

Emerging oxidized and defective phases in low-dimensional CrCl3

“…21 Some theoretical studies on Cr-trihalides highlighted the role of defects in determining the electronic structure. [22][23][24][25][26][27] Specifically, when Cr vacancy-defects are considered, a transition to a half-metal is observed in all Cr-trihalides, 22,24,27 while Cl vacancies narrow the band gap, as found in YCl 3 . 23 In this study, we investigate defective CrCl 3 surface and experimentally demonstrate the existence of surface ordered oxidized and Cl defective phases of CrCl 3 elucidating their role on the electronic structure.…”

The Magnetic Genome of Two-Dimensional van der Waals Materials

“… 657 The 2L CrI 3 and CrCl 3 had Young’s moduli of 62.1 ± 4.8 GPa and 43.4 ± 4.4 GPa, respectively, consistent with the theoretical predictions. 234 , 237 , 657 , 658 Their fracture strengths were measured to be 3.6 ± 0.4 GPa and 2.2 ± 0.5 GPa, respectively; the maximum strains were in the range of ∼6.0–6.5%. The elasticity and strength of both materials decreased with increased layer thickness due to the high tendency of interlayer sliding, though this phenomenon was more prominent in CrCl 3 .…”