Using Elliott modelling to determine phase composition in 2D-3D Perovskite heterostructures
Alexander Billingham a, Niranjena Raj a, Silvia Motti a
a School of Physics and Astronomy, Faculty of Engineering and Physical Sciences, University of Southampton, Southampton, UK
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Fall 2026 Conference (MATSUSFall26)
A6 Halide Perovskites Beyond the Ideal Crystal: Chemistry, Interfaces, and Functional Heterostructures
Palma, Spain, 2026 October 26th - 30th
Organizers: Ahmed Abdelhady and Anna Moliterni
Poster, Alexander Billingham, 525
Publication date: 22nd July 2026

To analyse perovskite heterostructure charge dynamics we wanted to know how much of the n=1,2,3... bulk 3D phases are in our mixed films. XRD is unreliable for detecting very low concentrations of the intermediate phases so we developed a model using Elliott theory and band anharmonicity to extract the phase composition from absorption spectra. The absorption features of the different phases overlap in energy so we first have to predict the band-gaps and exciton binding energies for each phase using an empirical exciton binding energy scaling law [1] and a modified finite quantum well description. This gives us a first estimate of the expected locations of the exciton absorption features that we can then use to generate an Elliott fit for each phase and combine them to fit the whole absorption spectrum. The assumption of parabolic bands in Elliott models usually means they fail at energies more than ~100meV above the band-gap. Here we include a non parabolicity correction term to extend the energy range which the model can be valid over. From this we have created a tool to estimate the volume fractions of each phase for a 2D-3D heterostructure perovskite sample.

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