Black Phosphorus and Phosphorene/Graphene Heterostructure as Alkali metal (Li, Na, and K) Ion Battery

Abstract: Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the whole material, therefore capacity fades after further cycles of charging and discharging. One needs a support material which would not crack with lithiation of phosphorous in order to keep the electrical contact of the material. Here, we considered phosphorene sandwiched between graphene layers. By using density functional theory, we calculated voltages of lithiation, sodiation, and potasiation of black phosphorous and phosphorene-graphene heterostructure which compares well with the experimental results. We found low voltages for both black phosphorous and phosphorene-graphene heterostructure therefore these materials can be used as an anode electrode in lithium-ion, sodium-ion, and potassium-ion batteries.