2D MoS2-MoSe2 and MoS2-NbS2 lateral heterostructures as anode materials for LIBs/SIBs

The requirement of an efficient energy storage device has become an exclusive requisite for technological and scientific innovations. In the present work, by using the 2D monolayer semiconductor-semiconductor and semiconductor-metal lateral interface structures as the model structure, we performed periodic DFT calculations to examine the possibility of 2D MoS2-MoSe2 and MoS2-NbS2 lateral heterostructures (LHS) as the electrodes of a battery. The MoS2-MoSe2 lateral interface is a semiconductor, whereas the MoS2-NbS2 lateral interface preserves metallic character. Besides, we found that Li/Na ion adsorption is more influential on the lateral heterostructure and is exothermic, with ultrafast diffusion, and is comparable to their monolayers. Meanwhile, the calculated open-circuit voltage is enormously low, like other widely investigated pristine 2D materials. The enhanced electrical conductivity, short diffusion distances, minutely low equilibrium voltage with good stability, large theoretical capacity and ultrahigh mechanical strength offered bare 2D TMDs lateral heterostructures as a potential candidate for LIBs/SIBs applications. This work broadens the possibility of applications based on 2D TMDbased semiconductor-semiconductor and semiconductor-metal lateral heterostructures. The lateral heterostructures can give an exciting new paradigm and offer exciting opportunities for potential applications in portable electronic devices.

Automated summary

In this study, the possibility of using 2D lateral heterostructures as battery electrodes was examined. The results showed that these structures have enhanced electrical conductivity, fast diffusion, and good stability, making them potential candidates for LIBs/SIBs applications.