Publication date: 8th July 2026
The presentation will the concept of lattice-matching well-known for the epitaxy of bulk semiconductors and how it was adapted to halide perovskites adding in the mechanical free energy expansion a linear-quadratic coupling between strain and octahedra rotations (Kepenekian, Nano letters 2018). The usefulness of this approach will be demonstrated through a few experimental examples related to the lattice parameter variations in 2D multilayered perovskites, the 2D/3D matched or mismatched thick bilayer heterostructures, the nano-inclusions of 2D perovskites in 3D matrices or buried quantum dots of 3D perovskites in a 3D matrix. The presentation will review additional theoretical results considering the influence of polymorphism on the electronic structure, the electron-phonon coupling or the surface in halide perovskites. The presentation will show of tuning transferable atomistic parameters in DFTB codes, based on an approximation to density functional theory, provide a pathway to atomistic calculations of the optoelectronic properties of halide perovskites including low dimensional structures and heterostructures.
