Transition metal (TM = Cr, Mn, Fe, Co, Ni) doped phosphorene as anode material for lithium-ion batteries predicted from first-principle calculations

Abstract With the advancements of portable electronic hardware, the capacity and rate performance of conventional battery materials cannot satisfy the needs. Thus the search for new anode materials has recently become an upcoming research area. Monolayer blackphosphorus (BP), a newly created material, can turn out to be the next generation commercial anode material since it has a very low diffusion barrier (0.08 eV). However, its storage capacity is not large enough (432.79 mAh g−1). To improve its storage performance, in this work, we study the properties of transition metal (TM = Cr, Mn, Fe, Co, Ni) controlled BP (TMBP) to be used as the negative cathode material. We use the density functional theory calculations for the work. The doping impact is explained by the electronic structure and the Mulliken population analysis. We show that doping BP with Fe is a viable method to get high capacity and high diffusion rate anode materials. Our results show that the transition metals can increase the binding energy between TMBP and lithium, and hence the storage capacity. The lithium storage capacity of Fe-doped BP is found to be more than 800 mAh g−1 along with a low diffusion barrier (0.09 eV). Additionally, we examined the effects of doping on magnetism. Interestingly, it is observed that the magnetism of TM-doped BP varies during lithium insertion.