Lead-free Double Perovskite Materials for Photovoltaic Applications

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Lead halide perovskite materials have created enormous excitement in the context of energy conversion as they offer promising properties for photovoltaic (PV) and light emitting applications. However, lead-halide perovskites suffer from drawbacks such as instability toward moisture, unreliable device performance and the inherent toxicity of lead. Although the encapsulation of solar panels can prevent the release of lead, lead will have to be collected at the end of the operational lifetime of those solar cells. The ideal solution for future perovskite solar cells therefore is to produce efficient and stable lead-free solar cells. The goal of our proposal is to explore and understand the potential of lead-free double perovskites for photovoltaic applications, and to provide conceptual tools for the design of new nontoxic and stable perovskite materials for PV applications. First single crystals and films of the reference material Cs2AgBiBr6 will be studied theoretically and experimentally regarding their optoelectronic properties and potential undesirable loss mechanisms, followed by a systematic exploration of the structural phase space of nontoxic lead-free double perovskites. To this end, we will systematically substitute the constituents of the reference material with the most promising elements, which will be suggested by high level theoretical calculations. The optical and electronic properties of those newly synthesized lead-free perovskite crystals and films will then again be studied experimentally and theoretically. Finally, the most promising double perovskite materials will be implemented into solar cells, followed by a detailed electronic characterization to provide guidance for further optimization of the newly synthesized lead-free double perovskite materials.