Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical to solar energy conversion. Solid-state diffusion, mediated by the transport of charged defects, is used for electrochemical energy storage. First-principles calculations of defects based on density functional theory have been widely used to complement, and even validate, experimental observations. In this 'quick-start guide', we discuss the best practice in how to calculate the formation energy of point defects in crystalline materials and analysis techniques appropriate to probe changes in structure and properties relevant across energy technologies.
Bibliographical noteFunding Information:
We thank Seán Kavanagh for a careful reading of the manuscript, and Prashun Gorai for useful suggestions. The research was funded by the Royal Society and the EU Horizon 2020 Framework (STARCELL, grant No. 720907). Additional support was received from the Faraday Institution (grant No. FIRG003) and the EPSRC (EP/L01551X/1).
© 2020 The Author(s). Published by IOP Publishing Ltd
- Carrier trapping
- Density functional theory
- Ion transport
- Materials modelling
- Point defect