High mechanical flexibility and robust doping magnetism in the 2D inorganic coordination polymer CuP4Se3Cl

Abstract

The design of novel two-dimensional (2D) multifunctional materials is of great significance for the current research on electronic devices. Based on first-principles calculations, we predict an unexplored 2D inorganic coordination polymer, CuP₄Se₃Cl, which is potentially exfoliable from its bulk counterpart. Our calculations show that the 2D CuP₄Se₃Cl monolayer has ultra-high mechanical flexibility, as demonstrated by its very small Young's modulus (25.55–27.12 N m⁻¹) and critical stresses (1.98 and 1.80 N m⁻¹). The 2D CuP₄Se₃Cl monolayer possesses a relatively wide bandgap (∼2.74 eV) and appropriate band edge alignment, exhibiting potential activity for water splitting. Furthermore, electron doping can easily induce itinerant magnetism in the 2D CuP₄Se₃Cl monolayer. Notably, within a broad doping concentration range, a saturated magnetic moment of 1μ_B per electron is achieved, accompanied by stable semi-metal characteristics. Our work suggests that the 2D CuP₄Se₃Cl monolayer is a promising candidate for future multifunctional applications, such as flexible, spintronic, and photocatalytic devices.