Emergent Pb-free perovskite chemistries for solar cell applications-from bonds to bands
Soham Mukherjee a, Stefania Riva a, Corrado Comparotto b, Dibya Phuyal c, Rahul Varma a, Philipp Schweigart a, Max Saarijärvi a, Justus Just c, Garima Aggarwal b, Sergei Butorin a, Jonathan Scragg b, Håkan Rensmo a
a Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, SE-75120 Uppsala, Sweden
b Division of Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Uppsala 75237, Sweden
c MAX IV Laboratory, Lund University, PO Box 118, Lund 221 00, Sweden
d Division of Material and Nano Physics, Department of Applied Physics, KTH Royal Institute of Technology, Stockholm 10691, Sweden
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV26)
Uppsala, Sweden, 2026 May 18th - 20th
Organizers: Gerrit Boschloo, Ellen Moons, Feng Gao and Anders Hagfeldt
Oral, Soham Mukherjee, presentation 167
Publication date: 11th March 2026

Lead-based perovskites achieve high efficiencies but raise serious concerns due to toxicity, environmental risk, and regulatory barriers. This inspired alternate chemistries to develop Pb-free, stable alternative perovskites achieving commercially viable, environmentally sustainable, and regulation-compliant solar cells while maintaining acceptable performance. In today’s seminar, I will showcase two such emergent material class with potential for safer manufacturing, deployment, and end-of-life disposal. In particular, I will highlight how understanding structure-function links at the atomic-scale1 utilizing multimodal x-ray techniques holds the key to drive such materials towards PV applications.  

First, we investigate the chalcogenide perovskite2 BaZrS3, which combines a direct band gap with strong light absorption and favorable transport properties. The challenge however, is adapting it to a device architecture, linked to it high formation temperature and susceptibility to surface oxidation. The talk will explore how design parameters influences optical band gap, semiconductor characteristics, transport phenomenon relating to material formation and growth, local effects in the bulk, and critical surface effects which are relevant for optimizing PV functionality (Fig.1(a)).3-5 Based on these inputs, BaZrS3 films with minimal surface contamination were fabricated and its chemistry, band alignment, and ambient stability are assessed for initial solar cell integration.

 

Second, we explore ferroelectric perovskite oxides, where large intrinsic polarization offers a pathway to above-band-gap photovoltages.6 Here, the main challenge is the typically large band gaps (e.g., 3.2 eV for BaTiO3), where gap reduction by chemical doping leads to severe polarization loss. Controlled Mn-Nb co-doping in BaTiO3 can achieve this balance,7 enhancing sunlight absorption via Mn3+ (dn) doping, while largely preserving initial polarization of u-ndoped BaTiO3 via Nb5+ (d0) doping (Fig. 1(b)). Element-specific disorder control is shown to enable this balance,8-9 providing a general strategy for designing low-band-gap ferroelectric absorbers for photovoltaic applications.

The authors gratefully acknowledge STandUP for Energy, the Swedish Research Council (2018-06465, 2018-04330, 2021-05932, 2022-06076, and 2023-05072), the Swedish Energy Agency (P50626-1), and FORMAS (2023-01607). This work was partially supported by the Wallenberg Initiative Materials Science for Sustainability (WISE) funded by the Knut and Alice Wallenberg Foundation.

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