What governs the atomic structure of the interface between 2D transition metal dichalcogenides in lateral heterostructures?

Abstract The development of lateral heterostructures (LHs) based on two-dimensional (2D) materials with similar atomic structure but distinct electronic properties, such as transition metal dichalcogenides (TMDCs), opened a new route towards realisation of optoelectronic devices with unique characteristics. In contrast to van der Waals vertical heterostructures, the covalent bonding at the interface between subsystems in LHs is strong, such that the morphology of the interface, which can be coherent or contain dislocations, strongly affects the properties of the LH. We predict the atomic structure of the interface with account for the mismatch between the primitive cell sizes of the components, and more important, the widths of the joined materials using parameters derived from first-principles calculations. We apply this approach to a variety of TMDCs and set a theoretical limit on when the transition of the interface from coherent to dislocation-type should occur. We validate our theoretical results by comparison with the initial stage of two-dimensional heteropitaxial growth of junctions between MoS 2 and TaS 2 on Au(111).