Moreover, the lattice expansion during lithiation was found to be low, which indicates the structural stability of the heterostructure. The structural stability of the heterostructure is highly desirable for employing them as electrode materials. From the electronic properties, it has been realized that the low electronic conductivity of single-layer WS 2 has been improved by stacking it with a graphene layer. In addition the method to enhance the Li-adsorption in this heterostructure also explored by B and N doping. Our results demonstrated that the B-doping in graphene layer of the heterostructure significantly improves the Li-adsorption energy.