Supplementary information files for Investigation of solution-based synthesis of non-toxic perovskite materials using Mg, Ca, Mn, Fe, Cu, and Zn as the B-site cation for photovoltaic applications

Supplementary files for article Investigation of solution-based synthesis of non-toxic perovskite materials using Mg, Ca, Mn, Fe, Cu, and Zn as the B-site cation for photovoltaic applications High-efficiency perovskite solar cells are reliant on lead-based materials, which causes toxicity issues for large-scale implementation. Current alternatives can contain similarly environmentally dangerous chemicals such as tin halide compounds. Computational studies have suggested a large array of different potential B-site metal cations that could produce suitable perovskite materials. In this work, simple, solution synthesis of 24 candidate materials is attempted with a focus on the environmental safety of the starting compounds. Of these 24 materials, 10 formed a new material from XRD characterisation, and 1 of the resulting films produces a material with an observable band-gap in UV/vis. This material, a combination of potassium bromide and copper bromide, failed to produce a solar cell of any notable efficiency. This work demonstrates that completely environmentally benign perovskite materials may require more energy-intensive synthesis such as solid-state methods, removing the benefits of simple, solution processing evident in lead-halide perovskite solar cells.

《以Mg、Ca、Mn、Fe、Cu及Zn作为B位阳离子的光伏用无毒钙钛矿（perovskite）材料溶液基合成研究》一文的配套补充材料。高效钙钛矿太阳能电池多采用铅基材料作为核心活性层，但其毒性问题制约了规模化推广应用。当前的替代方案往往包含锡卤化物等同样具有环境危害性的化学物质。计算研究已证实，存在大量可制备性能优异钙钛矿材料的潜在B位金属阳离子。本研究尝试通过简易溶液合成法制备24种候选材料，重点关注起始原料的环境安全性。在这24种材料中，经X射线衍射（XRD）表征后，有10种成功生成了全新物相；其中1种制备得到的薄膜在紫外-可见光（UV/vis）光谱中呈现出可观测的带隙（band gap）。该材料由溴化钾与溴化铜复合而成，但未能制备出具备显著光电转换效率的太阳能电池。本研究表明，完全环境友好的钙钛矿材料可能需要固相法等高能耗合成手段，这将牺牲铅卤化物钙钛矿太阳能电池所具备的简易溶液加工优势。