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Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers.

Junyi Liu¹, Qiang Sun², Yoshiyuki Kawazoe³

¹Department of Materials Science and Engineering, Peking University, Beijing 100871, China. sunqiang@pku.edu.cn.

Physical Chemistry Chemical Physics : PCCP

|October 10, 2015

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This study explores biocompatible 2D ferromagnetic materials, CrX3 monolayers, for biomedical uses. Hole doping significantly boosts their Curie temperatures, making them promising for applications like magnetic labeling.

Area of Science:

Materials Science
Condensed Matter Physics
Nanotechnology

Background:

Ferromagnetic 2D materials are explored for spintronics and biomedical applications.
Manganese-based monolayers, while ferromagnetic, lack biocompatibility for medical use.

Purpose of the Study:

To investigate the potential of CrX3 (X = Cl, Br, I) 2D ferromagnetic monolayers for biomedical applications.
To assess the ferromagnetism, biocompatibility, and thermal properties of CrX3 monolayers.

Main Methods:

First-principles calculations.
Monte Carlo simulations using the Ising model.
Spin-polarized calculations with self-consistently determined Hubbard U.

Main Results:

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CrX3 monolayers exhibit ferromagnetism with trivalent chromium ions (Cr3+) carrying a magnetic moment of 3 μ(B).
These Cr3+ ions are demonstrated to be biocompatible.
Calculated Curie temperatures are 66 K (CrCl3), 86 K (CrBr3), and 107 K (CrI3).
Hole doping increases Curie temperatures to 323 K (CrCl3), 314 K (CrBr3), and 293 K (CrI3).

Conclusions:

CrX3 monolayers are promising biocompatible ferromagnetic 2D materials.
Their properties can be tuned via doping for enhanced thermal stability.
These materials offer unique potential for biomedical applications such as magnetic labeling and hyperthermia treatment.