Supplementary Materail of: Interlayer Multi-Level Orbital Coupling in 2D Materials: Beyond the Two-Level Paradigm

The Supplementary Material contains eleven Notes. Note S1: Basic information of bilayer MoS2; Note S2: DFT calculations methods; Note S3: Small asymmetry in energy-splitting from interlayer overlap integral; Note S4: More on projected COHP; Note S5: Interlayer Hamiltonian matrix elements in the multi-level model; Note S6: Overlap matrix S in the multi-level model; Note S7: Interlayer interaction in bilayer and trilayer MoS2; Note S8: Interlayer interaction in bilayer and trilayer InSe; Note S9: Interlayer interaction in MoS2|WS2 heterostructure; Note S10. Tunneling decay constants at the K and Γ points for the valence-band maxima (VBM) of monolayer and bilayer MoS2; Note S11: Fragment-Orbital Analysis and Advanced Bonding Analysis Tools.