Effect of polymorphism and lattice matching on the stability and optoelectronic properties of bulk halide perovskites and their heterostructures
jacky even a, simon thebaud a, junke jiang a, marios zacharias b, sreejith Chandrasekharan a, Xu Zeli a, aseem Kshirsagar c, mikael kepenekian c, yorgos volonakis c, jasurbek gulomov d, guido roma d, laurent pedesseau a, claudine katan c
a Université de Rennes, INSA Rennes, CNRS, Institut FOTON - UMR 6082, F-35000 Rennes, France
b The Cyprus Institute, Aglantzia , Nicosia, Cyprus
c Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR (Institut des Science Chimiques de Rennes), UMR 6226, 35700 Rennes, France
d Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, Gif Sur Yvette, France
Proceedings of Emerging Light Emitting Materials 2026 (EMLEM26)
Kallithea, Greece, 2026 September 20th - 23rd
Organizers: Grigorios Itskos and Maksym Kovalenko
Invited Speaker, jacky even, presentation 041
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.    

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