Molecular Vibration Theoretical Analysis of Two-Dimensional Photoelectric Conversion Material WSe2
Monolayer WSe2 is flexible, nearly transparent and direct band-gap semiconductor with the potential to be new generation thin film photoelectric conversion materials. The molecule vibration modes of monolayer and bulk WSe2 was analyzed by factor group and the phonons dispersion and vibration frequency was calculated by first-principles based on density functional theory. Furthermore, the comparison between the above calculations and experiment values of Raman shift of monolayer and bulk WSe2 was made to verify the accuracy of theoretical analysis and theoretically explain the differences of monolayer and bulk WSe2 materials in Raman spectra.
R. Zhang et al., "Molecular Vibration Theoretical Analysis of Two-Dimensional Photoelectric Conversion Material WSe2", Key Engineering Materials, Vol. 765, pp. 16-23, 2018