Ultrafast hot-carrier relaxation in photoexcited Ca@C<sub>60</sub> molecule

POSTER

Abstract

We investigate the processes of hot-carrier relaxation in photoexcited Ca@C60 molecule at room temperature by using a scheme based on ab initio nonadiabatic molecular dynamics simulations and time-dependent density functional theory [1-3]. The methodology is underpinned by a combination of the fewest-switch surface hopping approach and Kohn−Sham single-particle description. Results indicate that the relaxation of the excited population to the band edges occurs on the ultrafast time scale driven by the dynamical electron-phonon coupling. We will investigate the population lifetimes for unoccupied orbital states near the energy gap and study the role of spin multiplicity in the hot-carrier relaxation process in Ca@C60. Some results will be presented in the conference.

[1] A. V. Akimov and O.V Prezhdo, J. Chem. Theory Comput. 9, 11 (2013); [2] Madjet et al., J. Phys. Chem. Lett. 8, 18 (2017) ;[3] Madjet et al., Phys. Rev. Lett. 126, 183002 (2021)

*Supported by the NSF grants PHY-1806206, PHY-2135107 and the computing times at BARTIK Cluster at NWMSU (NSF grant CNS-1624416) and This work was supported in part by the NSF under Grant No. OAC-1919789.

Presenters

  • Esam Ali

    • Department of Natural Sciences, D.L. Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Natural Sciences, D L Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Physics, Faculty of Science, University of Benghazi, Benghazi 9480, Libya;Department of Natural Sciences, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Natural Sciences, Northwest Missouri State University, Maryville, Missouri 64468, USA; Department of Physics, Faculty of Science, University of Benghazi, Benghazi 9480, Libya

Authors

  • Esam Ali

    • Department of Natural Sciences, D.L. Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Natural Sciences, D L Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Physics, Faculty of Science, University of Benghazi, Benghazi 9480, Libya;Department of Natural Sciences, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Natural Sciences, Northwest Missouri State University, Maryville, Missouri 64468, USA; Department of Physics, Faculty of Science, University of Benghazi, Benghazi 9480, Libya

  • Mohamed El-Amine Madjet

    • Bremen Center of Computational Materials Science, University of Bremen, Bremen, Germany
    • Department of Natural Sciences, D L Hubbard, Loess Hills Research Center, NWMSU, Maryville, MO 64468, USA; Bremen Center of Computational Materials , Univ. of Bremen, Germany
    • University of Bremen

  • Ruma De

    • Department of Natural Sciences, D.L. Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Department of Natural Sciences, D L Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA

  • Himadri Chakraborty

    • Department of Natural Sciences, D.L. Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA
    • Northwest Missouri State Univ
    • Department of Natural Sciences, D L Hubbard Center for Innovation, Loess Hills Research Center, Northwest Missouri State University, Maryville, Missouri 64468, USA