Abstract
Two-dimensional ferromagnetic semiconductors are considered to be the cornerstone of the next generation of electronic devices, but their application in practical devices is limited by their low Curie temperature (T C ). A monolayer of chromium tribromide (CrBr 3 ) as a member of two-dimensional ferromagnetic material chromium trihalide CrX 3 (X = I, Br, Cl) has found widespread applications in the latest years. Equivalent alloying of ferromagnetic materials is an effective way to increase T C . In this paper, the transition metals Mo and W were chosen to replace Cr atoms in monolayer CrBr 3 to construct alloy compounds Cr 8-x TM x Br 24 (TM = Mo/W, x = 1-4) and the electronic structures as well as magnetic properties were investigated via first principles calculations. Alloy compounds all maintain their original semiconductor properties, with Cr 8-x Mo x Br 24 (x = 2-4) and Cr 5 W 3 Br 24 transformed into direct bandgap semiconductors compared to intrinsic CrBr 3 . Additionally, the ferromagnetic (FM) coupling of alloy compounds is further enhanced. The strongest FM coupling is found in Cr 6 W 2 Br 24 , which is enhanced by 3 times. The magnetic anisotropic energy (MAE) values of alloy compounds are significantly higher. MAE value of Cr 4 W 4 Br 24 is up to 2357 µeV/Cr which is 11 times larger than a value without doping (202 µeV/Cr). T C of alloy compounds all increase, with Cr 4 W 4 Br 24 having a maximum T C of 100.3 K, which is 3 times larger than a value without doping (31 K). The findings increase the range of two-dimensional ferromagnetic semiconductors and offer a theoretical basis for the investigation of the spintronic devices based on CrBr 3 . • The magnetic anisotropy energy values of alloy compounds are significantly enhanced, reaching up to 2357 μeV/Cr. • Crystal field theory and PDOS diagram reveal the mechanism of ferromagnetic coupling enhancement. • Curie temperatures of the alloy compounds are all increased. The highest value is three times higher than intrinsic value.
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