Discovery of an ultrastable antiferromagnetic two-dimensional CrF3 phase with anisotropic quasi-one-dimensional mechanical, electronic, and thermal properties

Abstract: We report the discovery of an ultra-stable antiferromagnetic two-dimensional (2D) CrF3 phase that is energetically more favorable than the traditionally assumed hexagonal structure. Using first-principles calculations and evolutionary structure searches, we identify a new low-energy rectangular configuration of CrF3 with remarkable anisotropic properties. Mechanically, this phase exhibits zero in-plane Poisson's ratio, a rare negative out-of-plane Poisson's ratio, and quasi-one-dimensional (quasi-1D) behavior characterized by minimal coupling between orthogonal directions. Electronically, CrF3 shows quasi-1D transport with two independent conduction bands near the Fermi level, tunable via uniaxial strain. The calculated bandgap is 3.05 eV, which can be modulated under strain, enabling control over its electronic properties. The material also displays out-of-plane antiferromagnetic ordering with a magnetic anisotropy energy of 0.098 meV per Cr atom and an estimated Neel temperature of 20 K. Additionally, we investigate the thermal conductivity of monolayer rectangular CrF3 (r-CrF3), revealing significant anisotropy in heat transport. The thermal conductivity along the y-axis is approximately 60.5 W/mK at 300 K, much higher than along the x-axis at 13.2 W/mK. The thermal anisotropic factor is 4.58, surpassing that of other 2D materials like black phosphorene, WTe2, and arsenene, highlighting r-CrF3's potential for advanced directional heat management. Consequently, the rectangular CrF3 phase is a promising candidate for applications in spintronics, strain-engineered nanoelectronics, mechanical metamaterials, and thermal management technologies.