Impact of metastable defect structures on carrier recombination in solar cells

Seán R. Kavanagh, David O. Scanlon, Aron Walsh, Christoph Freysoldt

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


The efficiency of a solar cell is often limited by electron-hole recombination mediated by defect states within the band gap of the photovoltaic (PV) semiconductor. The Shockley-Read-Hall (SRH) model considers a static trap that can successively capture electrons and holes. In reality however, true trap levels vary with both the defect charge state and local structure. Here we consider the role of metastable structural configurations in capturing electrons and holes, taking the tellurium interstitial in CdTe as an illustrative example. Consideration of the defect dynamics, and symmetry-breaking, changes the qualitative behaviour and activates new pathways for carrier capture. Our results reveal the potential importance of metastable defect structures in non-radiative recombination, in particular for semiconductors with anharmonic/ionic-covalent bonding, multinary compositions, low crystal symmetries or highly-mobile defects.

Original languageEnglish
Pages (from-to)339-356
Number of pages18
JournalFaraday Discussions
StatePublished - 11 Apr 2022

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© 2022 The Royal Society of Chemistry.


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