• 文献标题:   Electronic Dynamics in Graphene and MoS2 Systems
  • 文献类型:   Article
  • 作  者:   MARK GI, FEJER GR, VANCSO P, LAMBIN P, BIRO LP
  • 作者关键词:   band structure, defect, graphene, mos, twodimensional material, wave packet dynamic
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   Ctr Energy Res
  • 被引频次:   2
  • DOI:   10.1002/pssb.201700179
  • 出版年:   2017

▎ 摘  要

We performed wave packet dynamical calculations for graphene-and MoS2 monolayers by a new formulation of the split-operator FFT method utilizing ab initio band structure results into the kinetic energy operator. While the time dependent dynamics is available through the solution of the time dependent Schrodinger equation in wave packet dynamics, the energy dependent dynamics is calculated by the application of the time-energy Fourier transform to the wave function. Time dependent probability results show an anisotropic spreading of the probability density current. The magnitude and angular dependence of the anisotropy is dependent (i) on the process creating the initial wave packet (e.g., injection from an STM tip or scattering on an impurity) and (ii) on the details of the band structure.