Discovering lead-free perovskite solar materials with a split-anion approach. Issue 12 (9th September 2015)

• Record Type: Journal Article
• Authors: Sun, Yi-Yang; Shi, Jian; Lian, Jie; Gao, Weiwei; Agiorgousis, Michael L.; Zhang, Peihong; Zhang, Shengbai
• Is Part Of: Nanoscale. Volume 8:Issue 12(2016)
• Page Start: 6284
• Page End: 6289
• Publication Date: 2015-09-09
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/c5nr04310g
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : A split-anion approach is proposed to develop both organic–inorganic and pure inorganic lead-free perovskite solar-cell materials. Abstract : 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 the toxicity of these materials since the high-efficiency solar cells are made of lead-containing materials, in particular, CH3 NH3 PbI3 . Here, based on first-principles calculation, we search for lead-free perovskite materials based on the split-anion approach, where we replace Pb with non-toxic elements while introducing dual anions ( i.e., splitting the anion sites) that preserve the charge neutrality. We show that CH3 NH3 BiSeI2 and CH3 NH3 BiSI2 exhibit improved band gaps and optical absorption over CH3 NH3 PbI3 . The split-anion approach could also be applied to pure inorganic perovskites, significantly enlarging the pool of candidate materials in the design of low-cost, high-performance and environmentally-friendly perovskite solar materials.