Discovering lead-free perovskite solar materials with a split-anion approach

• DOI: 10.1039/c5nr04310g
• Publication Date: 2015-08-21T08:31:35Z
• Authors: Yi-Yang Sun; Jian Shi; Jie Lian; Weiwei Gao; Michael L. Agiorg...; Peihong Zhang; Shengbai Zhang
• Keywords: Lead (geology)

Organic–inorganic hybrid perovskite solar materials, being low-cost and high-performance, are promising for large-scale deployment of the photovoltaic technology. A key challenge that remains to be addressed is toxicity these materials since high-efficiency cells made lead-containing in particular, CH3NH3PbI3. Here, based on first-principles calculation, we search lead-free split-anion approach, where replace Pb with non-toxic elements while introducing dual anions (i.e., splitting anion sites) preserve charge neutrality. We show CH3NH3BiSeI2 CH3NH3BiSI2 exhibit improved band gaps optical absorption over The approach could also applied pure inorganic perovskites, significantly enlarging pool candidate design low-cost, high-performance environmentally-friendly materials.