First-principles resonant Raman spectroscopy for 2D materials

ORAL

Abstract

We implement first-principles method for resonant Raman spectroscopy of solids based on a second-order Feynman diagram and the Franck-Condon principle. The Raman Intensity is calculated using an expression in the form of the Kramers-Heisenberg-Dirac (KHD) formula. Sum over all phonon configurations is performed using the Fourier transform into the time domain and evaluated with the help of Feynman path integrals. The triple integration method offers a simple and fast numerical approach that accounts for all multiple phonon processes. The ground state and excited state phonon modes are calculated to provide frequencies and equilibrium atomic positions. The computed Raman intensities for MoS2/WS2 heterostructure is in agreement with experimental data. We also explore the resonance properties of the Raman spectrum, in particular its strong dependence on the energy of incident laser and on temperature.

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Presenters

  • Yue Yu

    Department of Physics and the Quantum Theory Project, University of Florida

Authors

  • Yue Yu

    Department of Physics and the Quantum Theory Project, University of Florida

  • Jun Jiang

    Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida

  • Liangbo Liang

    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA, Oak Ridge National Lab, Oak Ridge National Laboratory

  • Georgios D Barmparis

    Crete Center for Quantum Complexity and Nanotechnology, Department of Physics, University of Crete

  • Sokrates T Pantelides

    Department of Physics and Astronomy, Vanderbilt University, Vanderbilt University, physics, Vanderbilt University, Physics, Vanderbilt University, Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University, Dept. of Physics and Astronomy, Vanderbilt University, USA

  • Xiaoguang Zhang

    Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida, Department of Physics, University of Florida