skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on January 11, 2020

Title: Conical Intersections at the Nanoscale: Molecular Ideas for Materials

Abstract

The capacity 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, nonetheless, has this concept been extended to materials science, where nonradiative recombination limits the efficiencies of materials for various optoelectronic applications. Here, we introduce 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.

Authors:
 [1];  [1];  [2];  [1];  [1];  [1]
  1. Michigan State Univ., East Lansing, MI (United States)
  2. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE; National Science Foundation (NSF); Extreme Science and Engineering Discovery Environment (XSEDE)
OSTI Identifier:
1532517
Grant/Contract Number:  
AC02-76SF00515; CHE-1565634; ACI-1548562
Resource Type:
Accepted Manuscript
Journal Name:
Annual Review of Physical Chemistry
Additional Journal Information:
Journal Volume: 70; Journal Issue: 1; Journal ID: ISSN 0066-426X
Publisher:
Annual Reviews
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; nonradiative recombination; semiconductor nanocrystal; quantum dot; photoluminescence; nonadiabatic molecular dynamics; ab initio

Citation Formats

Levine, Benjamin G., Esch, Michael P., Fales, B. Scott, Hardwick, Dylan T., Peng, Wei-Tao, and Shu, Yinan. Conical Intersections at the Nanoscale: Molecular Ideas for Materials. United States: N. p., 2019. Web. doi:10.1146/annurev-physchem-042018-052425.
Levine, Benjamin G., Esch, Michael P., Fales, B. Scott, Hardwick, Dylan T., Peng, Wei-Tao, & Shu, Yinan. Conical Intersections at the Nanoscale: Molecular Ideas for Materials. United States. doi:10.1146/annurev-physchem-042018-052425.
Levine, Benjamin G., Esch, Michael P., Fales, B. Scott, Hardwick, Dylan T., Peng, Wei-Tao, and Shu, Yinan. Fri . "Conical Intersections at the Nanoscale: Molecular Ideas for Materials". United States. doi:10.1146/annurev-physchem-042018-052425.
@article{osti_1532517,
title = {Conical Intersections at the Nanoscale: Molecular Ideas for Materials},
author = {Levine, Benjamin G. and Esch, Michael P. and Fales, B. Scott and Hardwick, Dylan T. and Peng, Wei-Tao and Shu, Yinan},
abstractNote = {The capacity 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, nonetheless, has this concept been extended to materials science, where nonradiative recombination limits the efficiencies of materials for various optoelectronic applications. Here, we introduce 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.},
doi = {10.1146/annurev-physchem-042018-052425},
journal = {Annual Review of Physical Chemistry},
number = 1,
volume = 70,
place = {United States},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 11, 2020
Publisher's Version of Record

Save / Share: