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Title: Nonadiabatic charge dynamics in novel solar cell materials

Abstract

The review describes recent research into the nonequilibrium phenomena in nanoscale materials, with focus on charge separation and recombination, that form the basis for photovoltaic and photocatalytic devices. Nonadiabatic molecular dynamics combined with ab initio real‐time time‐dependent density functional theory enable us to model time‐resolved laser experiments at the atomistic level, emphasizing realistic aspects of the materials, such as defects, dopants, boundaries, chemical bonding, etc. A variety of systems have been considered, including bulk semiconductors sensitized by semiconducting/metallic nanoparticles and graphene, nanocrystal/molecule junctions, polymer interfaces with carbon nanotubes and nanoclusters, van der Waals heterojunctions, black phosphorus, and hybrid organic–inorganic perovskites. The detailed atomistic knowledge obtained from the explicit time‐domain modeling generates comprehensive understanding of electron‐vibrational dynamics in complex multi‐component systems, provides critical insights into quantum mechanical transport of energy and charge, and leads to valuable guidelines for improvement of solar‐to‐electric power conversion in photovoltaic and photocatalytic applications and for efficient performance of transport devices. WIREs Comput Mol Sci 2017, 7:e1305. doi: 10.1002/wcms.1305 This article is categorized under: Structure and Mechanism > Computational Materials Science

Authors:
 [1];  [2];  [1]
+ Show Author Affiliations
  1. College of Chemistry, Key Laboratory of Theoretical &, Computational Photochemistry of Ministry of Education Beijing Normal University Beijing P.R. China
  2. Department of Chemistry University of Southern California Los Angeles CA USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1401063
Grant/Contract Number:  
DE‐SC0014429; DE‐SC00014607
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Volume: 7 Journal Issue: 3; Journal ID: ISSN 1759-0876
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Long, Run, Prezhdo, Oleg V., and Fang, Weihai. Nonadiabatic charge dynamics in novel solar cell materials. United States: N. p., 2017. Web. doi:10.1002/wcms.1305.
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Long, Run, Prezhdo, Oleg V., & Fang, Weihai. Nonadiabatic charge dynamics in novel solar cell materials. United States. https://doi.org/10.1002/wcms.1305
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Long, Run, Prezhdo, Oleg V., and Fang, Weihai. Thu . "Nonadiabatic charge dynamics in novel solar cell materials". United States. https://doi.org/10.1002/wcms.1305.
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@article{osti_1401063,
title = {Nonadiabatic charge dynamics in novel solar cell materials},
author = {Long, Run and Prezhdo, Oleg V. and Fang, Weihai},
abstractNote = {The review describes recent research into the nonequilibrium phenomena in nanoscale materials, with focus on charge separation and recombination, that form the basis for photovoltaic and photocatalytic devices. Nonadiabatic molecular dynamics combined with ab initio real‐time time‐dependent density functional theory enable us to model time‐resolved laser experiments at the atomistic level, emphasizing realistic aspects of the materials, such as defects, dopants, boundaries, chemical bonding, etc. A variety of systems have been considered, including bulk semiconductors sensitized by semiconducting/metallic nanoparticles and graphene, nanocrystal/molecule junctions, polymer interfaces with carbon nanotubes and nanoclusters, van der Waals heterojunctions, black phosphorus, and hybrid organic–inorganic perovskites. The detailed atomistic knowledge obtained from the explicit time‐domain modeling generates comprehensive understanding of electron‐vibrational dynamics in complex multi‐component systems, provides critical insights into quantum mechanical transport of energy and charge, and leads to valuable guidelines for improvement of solar‐to‐electric power conversion in photovoltaic and photocatalytic applications and for efficient performance of transport devices. WIREs Comput Mol Sci 2017, 7:e1305. doi: 10.1002/wcms.1305 This article is categorized under: Structure and Mechanism > Computational Materials Science},
doi = {10.1002/wcms.1305},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 3,
volume = 7,
place = {United States},
year = {Thu Mar 23 00:00:00 EDT 2017},
month = {Thu Mar 23 00:00:00 EDT 2017}
}
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Ultrafast Charge Separation and Recombination Dynamics in Lead Sulfide Quantum Dot–Methylene Blue Complexes Probed by Electron and Hole Intraband Transitions
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Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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Instantaneous Generation of Charge-Separated State on TiO 2 Surface Sensitized with Plasmonic Nanoparticles
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Minimizing Electron–Hole Recombination on TiO 2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis
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Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals
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Quantum dot solar cells
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