Cu3N and its analogs: a new class of electrodes for lithium ion batteries

Abstract

Electrode materials with low diffusion energy barriers and high storage capacity of lithium are crucial for high performance rechargeable lithium-ion batteries (LIBs). Based on first-principles calculations, we demonstrate a new class of electrode materials. Taking advantage of the large voids in Cu₃N crystals, high lithium mobility and storage capacity can be achieved. The diffusion of Li on Cu₃N nanosheets experiences an energy barrier of about 0.09 eV, which is much lower than those of presently proposed electrode materials. The maximum Li capacity of Cu₃N nanosheets can reach 1008 mA h g⁻¹. In view of a large number of crystals sharing the same lattice structure as Cu₃N, this work opens an avenue for developing electrode materials for high performance LIBs.