Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3

  title={Calculated phonon modes, infrared and Raman spectra in orthorhombic $\alpha$ − MoO3 and monolayer MoO3},
  author={Amol Ratnaparkhe and Santosh Kumar Radha and Walter R. L. Lambrecht},
  journal={Journal of Applied Physics},
Orthorhombic α-MoO3 is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultra-thin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes which can be measured by a combination of infrared and Raman spectroscopy. The polarization dependent spectra are simulated. Calculations are also performed for a monolayer form in which “double layers” of Mo2O6… 
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