Ab initio quantum dynamics of plasmonic charge carriers

Li, Wei; Xue, Ting; Mora-Perez, Carlos; Prezhdo, Oleg V.

doi:10.1016/j.trechm.2023.02.010

Ab initio quantum dynamics of plasmonic charge carriers

Journal Article · Fri Mar 17 00:00:00 EDT 2023 · Trends in Chemistry

DOI:https://doi.org/10.1016/j.trechm.2023.02.010· OSTI ID:2420367

Li, Wei ^[1]; Xue, Ting ^[2]; Mora-Perez, Carlos ^[3]; ^[3]

Hunan Agricultural University, Changsha (China); OSTI
Hunan Agricultural University, Changsha (China)
University of Southern California, Los Angeles, CA (United States)

Surface plasmons respond strongly to electric fields and generate energetic (hot) charge carriers that can be used in optoelectronic devices. However, utilization of hot carriers has to outcompete fast carrier relaxation in metals. Often, the reported efficiencies of nanoscale devices based on plasmon excitations are low and the mechanisms of device operation remain inconsistent within the field. Further developments hinge on fundamental understanding of the nature and kinetics of plasmon decay processes. In this work, we provide an overview of time domain ab initio modeling of hot carrier dynamics, demonstrating that atomistic details of the surface structure of plasmonic materials, and their chemical interaction with semiconducting and molecular charge acceptors and substrates, play key roles in governing the dynamics pathways. Considered case studies represent various dynamics channels and illustrate solar energy and optoelectronic applications.

View Accepted Manuscript (DOE)

Research Organization:: University of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: Innovation and Entrepreneurship Training Program for Undergraduates; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); Science and Technology Innovation Program of Hunan Province; USDOE Office of Science (SC)

Grant/Contract Number:: SC0014429

OSTI ID:: 2420367

Journal Information:: Trends in Chemistry, Journal Name: Trends in Chemistry Journal Issue: 8 Vol. 5; ISSN 2589-5974

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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