The self-trapping of holes with the formation of a molecular X2 - anion is a well-established process in metal halide (MX) crystals, but V-center (2X- + h+ X2-) and H-center (X- + Xi- + h+ X2-) defects have not yet been confirmed in halide perovskite semiconductors. The I2 - split-interstitial defect is predicted to be a spin radical in CH3NH3PbI3 with an optically excited state in the semiconductor band gap.
Bibliographical noteFunding Information:
This work was supported by the EPSRC (Grants EP/M009580/ 1, EP/L01551X/1, and EP/K016288/1) and the Royal Society. Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER Supercomputing Service.
© 2017 American Chemical Society.
All Science Journal Classification (ASJC) codes
- Chemistry (miscellaneous)
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Energy Engineering and Power Technology
- Materials Chemistry