Understanding Nonradiative Recombination through Defect-Induced Conical Intersections

Yinan Shu, B. Scott Fales, Wei Tao Peng, Benjamin G. Levine

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Defects are known to introduce pathways for the nonradiative recombination of electronic excitations in semiconductors, but implicating a specific defect as a nonradiative center remains challenging for both experiment and theory. In this Perspective, we present recent progress toward this goal involving the identification and characterization of defect-induced conical intersections (DICIs), points of degeneracy between the ground and first excited electronic states of semiconductor materials that arise from the deformation of specific defects. Analysis of DICIs does not require the assumption of weak correlation between the electron and hole nor of stationary nuclei. It is demonstrated that in some cases an energetically accessible DICI is present even when no midgap state is predicted by single-particle theories (e.g., density functional theory). We review recent theoretical and computational developments that enable the location of DICIs in semiconductor nanomaterials and present insights into the photoluminescence of silicon nanocrystals gleaned from DICIs.

Original languageEnglish (US)
Pages (from-to)4091-4099
Number of pages9
JournalJournal of Physical Chemistry Letters
Volume8
Issue number17
DOIs
StatePublished - Sep 7 2017

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation under Grant CHE-1565634. This work used the Extreme Science and Engineering Discovery Environment (XSEDE) under allocation CHE-140101. XSEDE is supported by the National Science Foundation under Grant ACI-1548562.

Publisher Copyright:
© 2017 American Chemical Society.

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