Gregory Stewart with Walter Lambrecht
Calculate the full Raman Spectrum and Infrared Spectrum of Vanadium Pentoxide (V2O5)
Vanadium pentoxide is a layered material from which possibly monolayers could be fabricated in similar way as graphene. The purpose of this project is to theoretically explore if this would be of any interest: e.g. are there interesting changes in the band structure or vibrational properties? The ABINIT software will be used to calculate the difference between the mono-layer and full crystal electronic band structures and vibrational normal modes (phonons) in Vanadium Pentoxide. Eventually the calculations can be extended to calculate the full Raman spectrum and infrared spectrum to compare with currently available experimental data in the literature and preliminary data on thin layers in Prof. Jie Shan’s group.