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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… Click to show full abstract
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 which are weakly van der Waals bonded in the α-structure are isolated. Shift in phonon frequencies are analyzed.
Journal Title: Journal of Applied Physics
Year Published: 2021
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