Potential of chalcogenide pervoskite for next generation solar cells: study

Researchers from the Australian Centre for Advanced Photovoltaics and the University of New South Wales have published findings on the potential for next generation solar cells of chalcogenide pervoskite BaZrS3.

April 3, 2025 Ev Foley

Image: Alireza Yaghoubi

Researchers from the Australian Centre for Advanced Photovoltaics (ACAP) and the University of New South Wales (UNSW) have published findings on the potential for next generation solar cells of chalcogenide pervoskite BaZrS3 (BZS).

Published in science journal Nature’s Communication Materials in December 2024, the Exotic ferroelectricity in strained BaZrS₃ chalcogenide perovskite for photovoltaics paper highlights BZS for it’s stability, non-toxic composition, and light absorption properties.

It was the researcher’s use of the National Computational Infrastructure’s (NCIs) supercomputer, Gadi, that demonstrated BZS has weak ferroelectricity, but when strained, it gains exotic properities that can significantly enhance solar cell performance.

Using Gadi, a detailed computational anaylysis of BZS’s behaviour under different conditions was performed and revealed Rashba splitting, which reduces electron recombination and extends carrier lifetimes, large polarons, which shield charge carriers from defects improving mobility, and hot phonon bottleneck, which slows energy loss from excited carriers, boosting efficiency.

The simulations also demonstrated that strain engineering could optimise the material’s octahedral tilts, further enhancing its symmetry breaking and consequently, its ferroelectric properities.
*Image: Alireza Yaghubi*

ACAP, School of Photovoltaic and Renewable Energy Engineering, UNSW Research Lead Alireza Yaghoubi said this level of precision would not have been possible with traditional experimental methods alone.

“Gadi’s ability to run complex models quickly and accurately has allowed us to test and refine hypotheses without the need for time-consuming and resource-intensive lab work.” This approach significantly accelerates the pace of discovery and brings us closer to the next generation of solar technologies,” Yaghoubi said.

The innovation has the potential to lead to highly efficient and sustainable solar energy solutions.

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