TY - JOUR
T1 - Conical Intersections at the Nanoscale
T2 - Molecular Ideas for Materials
AU - Levine, Benjamin G.
AU - Esch, Michael P.
AU - Fales, B. Scott
AU - Hardwick, Dylan T.
AU - Peng, Wei Tao
AU - Shu, Yinan
N1 - Publisher Copyright:
© 2019 by Annual Reviews. All rights reserved.
PY - 2019/6/14
Y1 - 2019/6/14
N2 - 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.
AB - 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.
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U2 - 10.1146/annurev-physchem-042018-052425
DO - 10.1146/annurev-physchem-042018-052425
M3 - Review article
C2 - 30633637
AN - SCOPUS:85063936884
SN - 0066-426X
VL - 70
SP - 21
EP - 43
JO - Annual Review of Physical Chemistry
JF - Annual Review of Physical Chemistry
ER -