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Liu, Junyi; Sun, Qiang; Kawazoe, Yoshiyuki; Jena, Puru
Physical chemistry chemical physics : PCCP, 04/2016, Volume: 18, Issue: 13Journal Article
In addition to spintronics another motivation for exploring ferromagnetic two-dimensional materials is for biomedical applications such as magnetic labeling and hyperthermia treatment of tumors. Unfortunately, the widely studied Mn-containing monolayer is not biocompatible, although it is ferromagnetic. Here using first principles calculations combined with Monte Carlo simulations based on the Ising model, we systematically study a class of 2D ferromagnetic monolayers CrX 3 (X = Cl, Br, I). The feasibility of exfoliation from their layered bulk phase is confirmed by the small cleavage energy and high in-plane stiffness. Spin-polarized calculations, combined with self-consistently determined Hubbard U that accounts for strong correlation energy, demonstrate that CrX 3 (X = Cl, Br, I) monolayers are ferromagnetic and that Cr is trivalent and carries a magnetic moment of 3 μ B ; the resulting Cr 3+ ions are biocompatible. The corresponding Curie temperatures for CrCl 3 , CrBr 3 and CrI 3 are found to be 66, 86, and 107 K, respectively, which can be increased to 323, 314, and 293 K by hole doping. The biocompatibility and ferromagnetism render these Cr-containing trihalide monolayers unique for applications. Cr-trihalide monolayers CrX 3 (X = Cl, Br, I) can be exfoliated from their layered bulk phase, exhibiting high in-plane stiffness, tunable Curie temperatures and biocompatibility.
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