Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

Brown, Ana M.; Sundararaman, Ravishankar; Narang, Prineha; Goddard, William A.; Atwater, Harry A.

doi:10.1103/PhysRevB.94.075120

Title: Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

Journal Article · Thu Aug 11 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.075120· OSTI ID:1388843

Brown, Ana M. ^[1]; Sundararaman, Ravishankar ^[1]; Narang, Prineha ^[2]; Goddard, William A. ^[1]; Atwater, Harry A. ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States); 3NG NEXT, Redondo Beach, CA (United States)

Ultrafast laser measurements probe the nonequilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics, but a parameter-free description of pump-probe measurements has not yet been possible, despite intensive research, because of the phenomenological treatment of electron-phonon interactions. As such, we present ab initio predictions of the electron-temperature dependent heat capacities and electron-phonon coupling coefficients of plasmonic metals. We find substantial differences from free-electron and semiempirical estimates, especially in noble metals above transient electron temperatures of 2000 K, because of the previously neglected strong dependence of electron-phonon matrix elements on electron energy. We also present first-principles calculations of the electron-temperature dependent dielectric response of hot electrons in plasmonic metals, including direct interband and phonon-assisted intraband transitions, facilitating complete theoretical predictions of the time-resolved optical probe signatures in ultrafast laser experiments.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Light-Material Interactions in Energy Conversion (LMI); : Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: SC0001293; SC0004993; AC02-05CH11231

OSTI ID:: 1388843

Alternate ID(s):: OSTI ID: 1290315

Journal Information:: Physical Review B, Vol. 94, Issue 7; Related Information: LMI partners with California Institute of Technology (lead); Harvard University; University of Illinois, Urbana-Champaign; Lawrence Berkeley National Laboratory; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 99 works

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Title: Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

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