The influence of heteroatom doping on local properties of phosphorene monolayer.

New energy storage technologies that can serve as a reliable alternative to lithium-ion batteries are in the spotlight. Particular attention has been recently devoted to magnesium-ion systems due to the considerable abundance of this element and also due to its promising electro-chemical performance. Our results show that monolayer black phosphorene doped by B, Sc, Co, and Cu atoms possesses good structural stability with the minimal cohesive energy of $$-5.563$$ eV/atom, the adsorption energy per Mg atom ranging from $$-1.229$$ to $$-1.357$$ eV, and the charge transfer from double-side adsorbed single Mg-ions to the B-substituted phosphorene increased by $$\sim$$ 0.21 $$e^-$$ in comparison with pristine phosphorene. The present work demonstrates a potential path for future improvements of phosphorus-based anode materials for Mg-ion rechargeable batteries which were evaluated using first-principles density-functional theory calculations.