Fig. 10: The band structures of MoS2–Au (001) interface without and with Au4S4 reconstruction.

a, c The side view of the model of unreconstructed MoS2–Au (001) interface (a) and the corresponding band structure (c). b, d The side view of the model of reconstructed MoS2–Au4S4 interface (b) and the corresponding band structure (d). The orange, green and yellow spheres represent Au, Mo, and S atoms, respectively. The zero of energy is set at the Fermi level. Eg denotes the band gap of monolayer MoS2, and ΦSB, N (ΦSB, P) denotes n-type (p-type) SBH for electrons (holes).