Structure and Dynamics of the Electronic Heterointerfaces\nin MoS<sub>2</sub> by First-Principles Simulations

The\ntransformation of 2H-MoS₂ from semiconducting 2H\nto metallic 1T phases is critical for its electrochemical and device\napplications, where the formation and dynamics of electronic heterostructures\nplay a key role. Using first-principles calculations, we explore detailed\natomic structures and migration processes of such interfaces. While\narmchair interfacial bonding is severely weakened by the distortion\nin 1T phase, stable structures form for either Mo- or S-orientated\nzigzag interfaces with low contact resistance. Different zigzag interfaces\nhave distinct local bonding, which renders interface migration behaviors\nstrongly anisotropic. For Mo-oriented interfaces, both a low formation\nenergy and the migration barrier of the kinks make them prone to fast\nmigration. In contrast, the S-oriented interfaces are more immobile\ndue to the high formation energies of kinks and thus dominate the\nphysical properties of the whole heterostructures. Our findings not\nonly explain various experimental observations but also provide insights\ninto phase transition behaviors in 2D MoS₂.