Tight-binding modeling of bilayer TMDCs with lithium intercalation

We present an ab-initio tight-binding modeling of bilayer TMDCs with lithium intercalation based on the wannier transformation of first-principles calculations. Specifically, we take MoS₂ as an example. As a starting point, we investigate the energetics of different intercalation sites for Li between layers of MoS₂. We find that the intercalation energetics is related to the local coordination type and the number of vertically aligned molybdenum atoms. In addition, we verify that Li intercalation tunes the Fermi level to the conduction bands and make the system metallic. Further, we use three variables to characterize the relative configuration between the sulfur pair and the Li and describe the interlayer sulfur-sulfur interactions. As expected, Li brings extra influence and dramatically tunes the interlayer interactions. Our results pave the way for further modeling of twisted bilayer TMDCs with Li intercalation.