Spectroscopic properties of few-layer tin chalcogenides
Dewandre, Antoine (Université de Liège. Department of Physics)
Verstraete, Matthieu J. (Université de Liège. Department of Physics)
Grobert, Nicole (University of Oxford. Department of Materials)
Zanolli, Zeila (Institut Català de Nanociència i Nanotecnologia)

Date:	2019
Abstract:	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 ratio a/b converges towards 1, 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 should be observable experimentally.
Grants:	European Commission 312763 European Commission 653838 Ministerio de Economía y Competitividad RYC-2016-19344 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506 Ministerio de Economía y Competitividad SEV-2017-0706
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Monochalcogenides ; Electronic structure ; Raman spectroscopy ; 2D materials ; Nanomaterials ; Dielectric response
Published in:	JPhys materials, Vol. 2, Núm. 4 (October 2019) , art. 044005, ISSN 2515-7639

DOI: 10.1088/2515-7639/ab3513

12 p, 1004.2 KB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles