Vibrational Properties and Charge Transfer in the Misfit-Layer Compound LaS-CrS2

Kampmann F, Panchakarla LS, Gillen R, Tenne R, Maultzsch J (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Journal of Physical Chemistry C American Chemical Society

DOI: 10.1021/acs.jpcc.1c02187

Abstract

We present density functional theory calculations of the vibrational and electronic properties of the misfit-layer compound (MLC) LaS-CrS2 and its isolated sublayers to identify the vibrational modes of the compound. From the comparison of two model systems, (i) the fully relaxed misfit-layer compound supercell and (ii) its sublayers as isolated systems, we extract the charges, which are transferred between the two sublayers and the concomitant changes of the structural parameters upon formation of the supercell. The deformation within each sublayer indicates a strong influence of the charge transfer, confirming the important role of the interlayer interaction between the two sublayers. By comparing the vibrational properties of the two model systems, we assign several frequency regimes within the vibrations of the supercell to phonon branches of the sublayers. From polarized Raman spectra, we find that some of the Raman modes are directly inherited from the -point phonons of the hypothetical isolated 1T-CrS2 layer; other Raman modes are backfolded from the A1g-associated phonon branch of the 1T-CrS2 onto the misfit-layer compound MLC -point, which is a direct consequence of the supercell formation in LaS-CrS2.

Authors with CRIS profile

Felix Kampmann Lehrstuhl für Experimentalphysik Roland Gillen Lehrstuhl für Experimentalphysik Janina Maultzsch Lehrstuhl für Experimentalphysik

Involved external institutions

Weizmann Institute of Science IL Israel (IL) Indian Institute of Technology Bombay IN India (IN)

How to cite

APA:

Kampmann, F., Panchakarla, L.S., Gillen, R., Tenne, R., & Maultzsch, J. (2021). Vibrational Properties and Charge Transfer in the Misfit-Layer Compound LaS-CrS2. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.1c02187

MLA:

Kampmann, Felix, et al. "Vibrational Properties and Charge Transfer in the Misfit-Layer Compound LaS-CrS2." Journal of Physical Chemistry C (2021).

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