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Version: 2024.05

Build Heterostructure

Splicing the selected 2 or 3 structures sequentially in a certain direction into a structure can generate 1D/2D, 2D/2D, 2D/3D and other types of heterojunctions; It can be selected when the lattice matching method is to keep the volume constant

build_crystal

  • Initialize
    • Stacked along: can be a, b, c; Stacks structures sequentially by layer in the selected direction
    • Structure: Currently must be a lattice structure
    • Lattice matching: When stitching a structure, the structural lattice is adjusted. You can choose keep volume constant or keep thickness constant
    • Stacking style:
      • When the lattice matches keep volume constant, the stacking method must be volume material and the volume (density) of the structure must be unchanged
      • When the lattice is matched to keep thickness constant, the stacking method can be bulk material, two-dimensional material, isolated system. Volume material has a constant spacing of atomic layers in the structure; Two-dimensional materials remove the vacuum layer in the stacking direction, while the atomic layer spacing remains unchanged; The isolated system removes all vacuum layers while keeping the atomic spacing unchanged.
    • Mirror: The pre-stack structure is mirrored in the stacking direction, requiring the stacking direction to be orthogonal to the other two vector directions. For example, when the stacking direction is a, β=γ=90° is required, and the structure is mirrored in the bc plane
    • Keep boundary atoms: Preserve all atoms on the boundary of the structure along the stacking direction. For example, when the stacking direction is a, all atoms with fractional coordinates (0.0, y, z), (1.0, y, z) are retained.

build_crystal

  • Detail setting
    • Buffer region: After stacking, add a buffer distance (vacuum)
    • Offset U, V: Before stacking, all atoms in the structure are translated in the plane of the vertical stacking direction for fractional coordinates
    • New lattice parameter: The lattice constant of a heterogeneous structure
      • When the stacking direction is a: the values of b, c, α need to be determined, a is calculated, β, γ will be averaged by each structure
      • When the stacking direction is b: you need to determine the values of c, a, β, b is calculated, γ, α will be averaged by each structure
      • When the stacking direction is c: you need to determine the values of a, b, γ, c is calculated, α, β will be averaged by each structure