GeSe/BP van der Waals Heterostructures as Promising Anode Materials for Potassium-Ion Batteries

Potassium-ion batteries have attracted attention because of their abundant resources and similar electrochemistry to Li-ion batteries (LIBs). In the present work, GeSe/black phosphorus (BP) heterostructures as promising anode materials for K-ion batteries (KIBs) have been systematically investigated by first-principles calculations. The results reveal that GeSe/BP exhibits a semiconductor-to-metal transition after incorporating K atoms, indicating enhanced conductivity compared to monolayer GeSe. The energy barrier for K atom diffusion on GeSe/BP surface is relatively lower than that on monolayer GeSe. In addition, the GeSe/BP heterostructure can accommodate up to five layers of K atoms with negative adsorption energy, which greatly improves the storage capacity. Hence, the GeSe/BP heterostructure has great potential for application in advanced electrode materials in KIBs.