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The growth and microstructural properties of ternary monolayers oftwo-dimensional hexagonal materials are examined, including both individualtwo-dimensional crystalline grains and in-plane heterostructures,multijunctions, or superlattices. The study is conducted through thedevelopment of a ternary phase field crystal model incorporating sublatticeordering and the coupling among the three atomic components. The resultsdemonstrate that a transition of compositional pattern or modulation in thistype of two-dimensional ternary crystals, from phase separation togeometrically frustrated lattice atomic ordering, can be controlled via thevarying degree of energetic preference of heteroelemental neighboring over thehomoelemental ones. Effects of growth and system conditions are quantitativelyidentified through numerical calculations and analyses of interspecies spatialcorrelations and the degree of alloy intermixing or disordering. These findingsare applied to simulating the growth of monolayer lateral heterostructures withatomically sharp heterointerface, and via the sequential process ofedge-epitaxy, the formation of the corresponding superlattices or structureswith multiple heterojunctions, with outcomes consistent with recent experimentsof in-plane multi-heterostructures of transition metal dichalcogenides. Alsoexplored is a distinct type of alloy-based lateral heterostructures andmultijunctions which integrate ternary ordered alloy domains with the adjoiningblocks of binary compounds, providing a more extensive variety oftwo-dimensional heterostructural materials.

Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials