Lennard-Jones Centre for Computational Materials Science

Synthesis, crystal structure, and properties of a perovskite-related bismuth phase, (NH<inf>4</inf>)<inf>3</inf>Bi<inf>2</inf>I<inf>9</inf>

Sun, S and Tominaka, S and Lee, JH and Xie, F and Bristowe, PD and Cheetham, AK (2016) Synthesis, crystal structure, and properties of a perovskite-related bismuth phase, (NH<inf>4</inf>)<inf>3</inf>Bi<inf>2</inf>I<inf>9</inf>. APL Materials, 4.

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Abstract

© 2016 Author(s). 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)3Bi2I9, 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)3Bi2I9 as an alternative to the lead containing perovskites.

Item Type: Article
Uncontrolled Keywords: cond-mat.mtrl-sci cond-mat.mtrl-sci
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 07 Oct 2015 12:45
Last Modified: 21 Jan 2021 05:51
DOI: 10.1063/1.4943680

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