β-As Monolayer: Vibrational Properties and Raman Spectra

Analytic calculations of anharmonic infrared and Raman vibrational spectra

Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of an...

Vibrational Analysis and Raman Spectra of Tetragonal Zirconia

The nanocrystalline powders and polycrystalline materials on the basis of stabilized zirconia with tetragonal type of structure have been investigated. The forms of the normal vibrations of the tZrO2 have been built using the theory group methods. The peculiarities of experimentally obtained Raman spectra of studied materials have been explained with the help of analysis of symmetry and the for...

Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide.

Controlling the band gap by tuning the lattice structure through pressure engineering is a relatively new route for tailoring the optoelectronic properties of two-dimensional (2D) materials. Here, we investigate the electronic structure and lattice vibrational dynamics of the distorted monolayer 1T-MoS2 (1T') and the monolayer 2H-MoS2 via a diamond anvil cell (DAC) and density functional theory...

Anomalous Raman spectra and thickness-dependent electronic properties of WSe2

H. Sahin,1,* S. Tongay,2,† S. Horzum,1,3 W. Fan,2 J. Zhou,2 J. Li,4 J. Wu,2,5 and F. M. Peeters1 1Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium 2Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA 3Department of Engineering Physics, Faculty of Engineering, Ankara University, 06100 Ankara, Tur...

Vibrational properties of ferroelectric β-vinylidene fluoride polymers and oligomers