Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions

Simple item page
dc.contributor.authorSjakste, Jelenaen
dc.contributor.authorSen, Rajaen
dc.contributor.authorVast, Nathalieen
dc.contributor.authorSaint-Martin, Jeromeen
dc.contributor.authorGhanem, Mohammaden
dc.contributor.authorDollfus, Philippeen
dc.contributor.authorMurphy-Armando, Felipeen
dc.contributor.authorKanasaki, Junichien
dc.contributor.funderJapan Society for the Promotion of Scienceen
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderAgence Nationale de la Rechercheen
dc.date.accessioned2025-03-05T08:57:51Z
dc.date.available2025-03-05T08:57:51Z
dc.date.issued2025-02-14en
dc.description.abstractIn recent years, computational approaches which couple density functional theory (DFT)-based description of the electron–phonon and phonon–phonon scattering rates with the Boltzmann transport equation have been shown to obtain the electron and thermal transport characteristics of many 3D and 2D semiconductors in excellent agreement with experimental measurements. At the same time, progress in the DFT-based description of the electron–phonon scattering has also allowed to describe the non-equilibrium relaxation dynamics of hot or photo-excited electrons in several materials, in very good agreement with time-resolved spectroscopy experiments. In the latter case, as the time-resolved spectroscopy techniques provide the possibility to monitor transient material characteristics evolving on the femtosecond and attosecond time scales, the time evolution of photo-excited, nonthermal carrier distributions has to be described. Similarly, reliable theoretical approaches are needed to describe the transient transport properties of devices involving high energy carriers. In this review, we aim to discuss recent progress in coupling the ab initio description of materials, especially that of the electron–phonon scattering, with the time-dependent approaches describing the time evolution of the out-of-equilibrium carrier distributions, in the context of time-resolved spectroscopy experiments as well as in the context of transport simulations. We point out the computational limitations common to all numerical approaches, which describe time propagation of strongly out-of-equilibrium carrier distributions in 3D materials, and discuss the methods used to overcome them.en
dc.description.sponsorshipAgence Nationale de la Recherche (ANR-21-CE50-0008); Japan Society for the Promotion of Science (Grant Numbers: 23540366 and 19H01826)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid061002en
dc.identifier.citationSjakste, J., Sen, R., Vast, N., Saint-Martin, J., Ghanem, M., Dollfus, P., Murphy-Armando, F. and Kanasaki, J. (2025) 'Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions', Journal of Chemical Physics, 162(6), 061002. https://doi.org/10.1063/5.0245834en
dc.identifier.doihttps://doi.org/10.1063/5.0245834en
dc.identifier.eissn1089-7690en
dc.identifier.issn0021-9606en
dc.identifier.issued6en
dc.identifier.journaltitleJournal of Chemical Physicsen
dc.identifier.urihttps://hdl.handle.net/10468/17151
dc.identifier.volume162en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.ispartofThe Journal of Chemical Physicsen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Frontiers for the Future::Project/19/FFP/6953/IE/Orbitron: Spin, charge and light polarisation control and characterisation of CMOS compatible light sources - Leaner Future Networks/en
dc.rights© 2025, the Authors. Published under an exclusive license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.en
dc.subjectDensity functional theory (DFT)en
dc.subject3D materialsen
dc.subjectHot carrieren
dc.subjectCarrier distributionen
dc.titleUltrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributionsen
dc.typeArticle (peer-reviewed)en
dc.typejournal-articleen
oaire.citation.issue6en
oaire.citation.volume162en
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
JCP24-RV-04890.pdf
Size:
2.35 MB
Format:
Adobe Portable Document Format
Description:
Accepted Version
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
2.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Tyndall National Institute - Journal Articles