Journal
APL MATERIALS
Volume 4, Issue 3, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4943680
Keywords
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Funding
- Cambridge Overseas Trust
- China Scholarship Council
- Winton Programme for the Physics of Sustainability at the University of Cambridge
- European Research Council (ERC)
- World Premier International Research Center Initiative on Materials Nanoarchitectonics (WPI-MANA), MEXT, Japan
- EPSRC [EP/K014560/1]
- EPSRC [EP/K014560/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K014560/1] Funding Source: researchfish
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Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to remarkable advances in photovoltaic devices. However, due to environmental and stability concerns around the use of lead, research into lead-free perovskite structures has been attracting increasing attention. In this study, a layered perovskite-like architecture, (NH4)(3)Bi2I9, is prepared from solution and the structure solved by single crystal X-ray diffraction. The band gap, which is estimated to be 2.04 eV using UV-visible spectroscopy, is lower than that of CH3NH3PbBr3. The energy-minimized structure obtained from first principles calculations is in excellent agreement with the X-ray results and establishes the locations of the hydrogen atoms. The calculations also point to a significant lone pair effect on the bismuth ion. Single crystal and powder conductivity measurements are performed to examine the potential application of (NH4)(3)Bi2I9 as an alternative to the lead containing perovskites. (C) 2016 Author(s).
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