• 文献标题:   Ultrafast structural relaxation dynamics of laser-excited graphene: Ab initio molecular dynamics simulations including electron-phonon interactions
  • 文献类型:   Article
  • 作  者:   KRYLOW S, HERNANDEZ FV, BAUERHENNE B, GARCIA ME
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Univ Kassel
  • 被引频次:   0
  • DOI:   10.1103/PhysRevB.101.205428
  • 出版年:   2020

▎ 摘  要

The time evolution of the lattice structure in graphene after ultrashort laser excitation results in a complex dynamics of electrons and ions. In particular, a femtosecond laser pulse heats up the electrons, which then couple strongly to particular optical phonon modes, called SCOPs (strongly coupled optical phonons), located around the Gamma and K (K') points of the Brillouin zone. In this paper, a fully ab initio description of the ultrafast structural response of graphene to femtosecond laser excitation is presented. Our atomistic simulations show that upon intense ultrafast laser excitation, a biexponential decay of the Bragg peaks takes place, in agreement with experiments. The calculated time-dependent phonon energies show that SCOPs equilibrate considerably faster with phonons having frequencies above 10 THz than with lower frequency phonon modes.