4.8 Article

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

Journal

NANOSCALE
Volume 8, Issue 12, Pages 6284-6289

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c5nr04310g

Keywords

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Funding

  1. US National Science Foundation (NSF) [CBET-1510948]
  2. US Department of Energy (DOE) [DE-SC0002623]
  3. US NSF [DMR 1151028, DMR-0946404, DMR-1506669]
  4. National Natural Science Foundation of China [11328401]
  5. National Energy Research Scientific Computing Center (NERSC) under DOE [DE-AC02-05CH11231]
  6. Directorate For Engineering [1510948] Funding Source: National Science Foundation

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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, CH3NH3PbI3. 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 CH3NH3BiSeI2 and CH3NH3BiSI2 exhibit improved band gaps and optical absorption over CH3NH3PbI3. 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.

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