Publication date: 22nd July 2026
This presentation explores the concept of lattice-matching, a well-established principle in the epitaxy of bulk semiconductors, and details its adaptation to halide perovskites. This adaptation involves incorporating a linear-quadratic coupling between strain and octahedral rotations into the mechanical free energy expansion. The utility of this approach is demonstrated through several experimental examples, including: Lattice parameter variations in 2D multilayered perovskites, Thick bilayer heterostructures (both matched and mismatched) combining 2D and 3D materials, Nano-inclusions of 2D perovskites within 3D matrices, Buried 3D perovskite quantum dots embedded in a 3D matrix.
Additionally, the presentation reviews theoretical findings regarding the influence of polymorphism on electronic structure, electron-phonon coupling, and surface properties in halide perovskites. Finally, it demonstrates how tuning transferable atomistic parameters in Density Functional Tight Binding (DFTB) codes offers a robust pathway for calculating the optoelectronic properties of halide perovskites, extending to low-dimensional structures, complex heterostructures, alloys and perovskitoid compounds.
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