Promising AlN-modified VS2 heterostructure for Li-ion battery anode with high specific capacity

Abstract

Degradation of the interior structure and the formation of uncontrolled Li dendrites at the negative electrode during the process of detaching and embedding Li atoms in lithium-ion batteries (LIBs) can negatively impact the cycling operation of the battery. To address these shortcomings, we constructed AlN/VS2 heterostructure with the expectation that it can be deployed as anodes in LIBs. Our results show that the AlN/VS2 heterostructure is characterized by strong stability, enhanced electrical conductivity and mechanical properties compared to monolayer AlN and VS2. Small Li clusters and cross-layer adsorption models are not thermodynamically prone to form, implying that the anode material plays a positive role in inhibiting the formation of dendrites. Moreover, the specific capacity of the AlN/VS2 heterostructure is 816.2 mAh/g, which is higher than that of monolayer VS2 (466 mAh/g) and graphene (372 mAh/g). The results of ab-initio molecular dynamics (AIMD) and biaxial stretching further demonstrate the structural and electrochemical stability of the electrode material during the embedding of Li atoms. To sum up, the AlN/VS2 heterostructure show potential as a high-performance anode for utilization in LIBs.