Conical Intersections at the Nanoscale: Molecular Ideas for Materials

Benjamin G. Levine, Michael P. Esch, B. Scott Fales, Dylan T. Hardwick, Wei Tao Peng, Yinan Shu

Research output: Contribution to journalReview articlepeer-review

Abstract

The ability to predict and describe nonradiative processes in molecules via the identification and characterization of conical intersections is one of the greatest recent successes of theoretical chemistry. Only recently, however, has this concept been extended to materials science, where nonradiative recombination limits the efficiencies of materials for various optoelectronic applications. In this review, we present recent advances in the theoretical study of conical intersections in semiconductor nanomaterials. After briefly introducing conical intersections, we argue that specific defects in materials can induce conical intersections between the ground and first excited electronic states, thus introducing pathways for nonradiative recombination. We present recent developments in theoretical methods, computational tools, and chemical intuition for the prediction of such defect-induced conical intersections. Through examples in various nanomaterials, we illustrate the significance of conical intersections for nanoscience. We also discuss challenges facing research in this area and opportunities for progress.

Original languageEnglish (US)
Pages (from-to)21-43
Number of pages23
JournalAnnual Review of Physical Chemistry
Volume70
DOIs
StatePublished - Jun 14 2019

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (NSF) under Grant No. CHE-1565634. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF Grant No. ACI-1548562.

Publisher Copyright:
© 2019 by Annual Reviews. All rights reserved.

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