Impact of oxygen defects on a ferromagnetic CrI₃ monolayer

Abstract

This work shows that the natural oxygen defects in the CrI3 monolayer, a first 2D magnet, enrich its structural, electronic, and magnetic properties, offering an effective way of tuning the functionality of CrI3 monolayer and other ultrathin magnets.

Strain-tunable magnetic and electronic properties of a CuCl3 monolayer

“…22 Note that our calculated J 1 and J 2 values of the CrI 3 monolayer are −1.34 and −0.73 meV as shown in Table 1, where the J 1 value is also in line with the experimental value of −1.42 meV and previous DFT results of −1.33, −1.44, −1.67 and −1.69 meV. 22,30–32 The negative J 1 and J 2 values indicate the long-range FM ordering between the first and second nearest-neighbors at the magnetic ground state.…”

Emerging oxidized and defective phases in low-dimensional CrCl3

“…Recently, Grönke et al 18 found traces of oxygen attributable to surface oxidation of exfoli-ated CrCl 3 flakes during transport in air, but it is not established whether flakes are really prone to oxidation upon air exposure and which are the possible effects of oxygen on the electronic structure. 6,7,19 On the other hand, 2D vdW materials have native structural vacancy-defects 20 that can be exploited by processes such as thermal annealing. 21 Some theoretical studies on Cr-trihalides highlighted the role of defects in determining the electronic structure.…”

Large Vertical Piezoelectricity in a Janus Cr2I3F3 Monolayer

“…Specifically, we considered the FM order and three possible AFM configurations, namely, N éel-AFM, Stripy-AFM, and Zigzag-AFM, which are depicted in Figure 6. After that, by comparing the magnetic energy of these four configurations, J ex could be acquired [5,7], which is listed in Table 3. As shown in Figure 7, our calculated T C of the Cr 2 I 3 F 3 monolayer is about 47 K, which is slightly smaller than that of the CrI 3 monolayer but evidently larger than that of the CrF 3 monolayer.…”

“…As a good example, the chromium triiodide (CrI 3 ) monolayer is the thinnest intrinsic ferromagnetic material that has been successfully synthesized by the mechanical exfoliation method [4]. Most of the studies about 2D CrI 3 materials have been focused on their ferromagnetic properties, contributing to the opportunity for the development of nano-spintronic devices [5][6][7]. What is even more enticing is that, if a CrI 3 monolayer combines magnetism and piezoelectricity, it will offer considerable potential for integrating microelectronics and spintronics.…”