First-principles calculations of double resonance Raman spectra for monolayer MoTe2

Article

关键词: INELASTIC NEUTRON-SCATTERING;    LATTICE-DYNAMICS;    SELECTION-RULES;    MOS2;    BULK;    SPECTROSCOPY;    DIAMOND;    MODE;   

DOI  :  10.1103/PhysRevB.105.235401

来源: SCIE

【 摘 要 】

Since double resonance Raman (DRR) spectra are laser-energy dependent, the first-principles calculations of DRR for two-dimensional materials are challenging. Here, the DRR spectrum of monolayer MoTe2 is calculated by home-made program, in which we combine ab initio density functional theory calculations with the electron-phonon Wannier (EPW) method. Within the fourth-order perturbation theory, we are able to quantify not only the electron-photon matrix elements within the dipole approximation, but also the electron-phonon matrix elements using the Wannier functions. The reasonable agreement between the calculated and experimental Raman spectra is achieved, in which we reproduce some distinctive features of transition metal dichalcogenides (TMDCs) from graphene (for example, the dominant intervalley process involving an electron or a hole). Furthermore, we perform an analysis of the possible DRR modes over the Brillouin zone, highlighting the role of low-symmetry points. Raman tensors for some DRR modes are given by first-principles calculations from which laser polarization dependence is obtained.

【 授权许可】

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