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

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.