Intrinsic half-metallicity in fractal carbon nitride honeycomb lattices

Abstract

Fractals are natural phenomena that exhibit a repeating pattern “exactly the same at every scale or nearly the same at different scales”. Defect-free molecular fractals were assembled successfully in a recent work [Shang et al., Nature Chem., 2015, 7, 389–393]. Here, we adopted the feature of a repeating pattern in searching two-dimensional (2D) materials with intrinsic half-metallicity and high stability that are desirable for spintronics applications. Using first-principles calculations, we demonstrate that the electronic properties of fractal frameworks of carbon nitrides have stable ferromagnetism accompanied by half-metallicity, which are highly dependent on the fractal structure. The ferromagnetism increases gradually with the increase of fractal order. The Curie temperature of these metal-free systems estimated from Monte Carlo simulations is considerably higher than room temperature. The stable ferromagnetism, intrinsic half-metallicity, and fractal characteristics of spin distribution in the carbon nitride frameworks open an avenue for the design of metal-free magnetic materials with exotic properties.