Spectroscopic properties of few-layer tin chalcogenides

Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning whereby the in-plane lattice parameters converge to a pseudo...

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Bibliographic Details
Published in:arXiv.org 2019-06
Main Authors: Dewandre, Antoine, Verstraete, Matthieu J, Grobert, Nicole, Zanolli, Zeila
Format: Article
Language:English
Subjects:
Cubic lattice
Dispersion curve analysis
First principles
High temperature
Lattice parameters
Mathematical analysis
Phase transitions
Phonons
Surface layers
Vibrational spectra
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Summary:Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning whereby the in-plane lattice parameters converge to a pseudo-cubic phase, similar to the high-temperature behaviour observed for their bulk counterparts. The electronic properties of layered SnS and SnSe evolve to an almost symmetric dispersion whilst the gap changes from indirect to direct. Characteristic signatures in the phonon dispersion curves and surface phonon states where only atoms belonging to surface layers vibrate can also be observed for these materials.
ISSN:2331-8422