Publication date: 8th July 2026
In the first part of this talk, I will review the state of the art in first-principles modelling of key properties in these systems, including electron-phonon-limited carrier mobilities and excitonic behaviour, and examine how well hybrid functionals reproduce them.[1–3] The second part turns to materials exploration through ab initio calculations. Perovskite-inspired materials are emerging as promising candidates for both outdoor and indoor photovoltaics, due to their favourable optoelectronic properties and lower toxicity.[4] Taking the synthesized double salt AgBiI4 as a structural prototype, we investigate indium substitution as a route to lead-free compounds: replacing Bi3+ with In3+ gives the hypothetical compound AgInI4, whose properties we assess from first principles. AgInI4 is predicted to be chemically and dynamically stable, with a direct band gap of 1.72 eV close to that of its bismuth analogue. Its photovoltaic performance, however, is markedly lower under both solar and LED illumination, as measured by the spectroscopic limited maximum efficiency metric. This limitation arises from symmetry-forbidden optical transitions and the absence of Bi-derived 6s2 lone-pair states at the valence band maximum—features responsible for the strong absorption seen in AgBiI4. A high-throughput screening of the Ag–In–I ternary phase space further reveals several stable and metastable compounds in tetrahedrally and octahedrally coordinated families, with band gaps of roughly 3.0 and 2.0 eV, respectively.[5] I will close by extending the discussion to our latest results across the Cu-In-I, Cu-Sb-I, Cu-Bi-I, and Ag-Sb-I phase spaces, providing a broader view of stability and optoelectronic trends among copper- and silver-based halides.
References
[1] PRX Energy 3, 023012 (2024)
[2] ACS Mater. Lett. 5, 52 (2023)
[3] ACS Mater. Lett. 7, 1922 (2025)
[4] Adv. Energy Mater. 15, 2404547 (2025)
[5] Solar RRL 10, e202500941 (2026)
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