First-principles calculations study of TiS2/Ti2CS2 heterostructure as an anode material for Li/Na/K-ion batteries

TiS2 and Ti2CS2 are two potential candidates as anode materials for rechargeable ion batteries. However, the issues of semiconductor property and re-stacking prevent their development. In this work, we assembled a van der Waals heterostructure of TiS2/Ti(2)CS(2 )and investigated its possibility as an anode material for Li/Na/K-ion batteries (LIBs/NIBs/KIBs) by first-principles calculations. The results show that the TiS2/Ti(2)CS(2 )has excellent stability and metallic nature. The Li, Na and K ions exhibit extremely low diffusion barriers (below 0.4 eV) in the TiS2/Ti2CS2 interlayer, which predicts that it has remarkable rate performance. For NIBs and KIBs, the average open circuit voltages (0.626 V and 0.995 V) of TiS2/Ti2CS2 are in the range of 0-1 V and the theoretical specific capacities (566 mA center dot h/g and 283 mA center dot h/g) are higher than those (35 mA center dot h/g and 279 mA center dot h/g) of graphite anode for the corresponding batteries. All of this indicate that the TiS2/Ti2CS2 is well suited as an anode material for NIBs and KIBs. Our study may provide guidance and new ideas for the theoretical and experimental design of new anode materials for metal-ion batteries.

Automated summary

The study found that the TiS2/Ti2CS2 interlayer has excellent stability and metallic properties, showing outstanding rate performance in Li/Na/K-ion batteries, indicating its potential as an anode material.