Raman Spectrum of Layered Jacutingaite (Pt2HgSe3) Crystals - Experimental and Theoretical Study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00025798%3A_____%2F20%3A00000001" target="_blank" >RIV/00025798:_____/20:00000001 - isvavai.cz</a>

Result on the web

<a href="https://onlinelibrary.wiley.com/" target="_blank" >https://onlinelibrary.wiley.com/</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jrs.5764" target="_blank" >10.1002/jrs.5764</a>

Result language

angličtina

Original language name

Raman Spectrum of Layered Jacutingaite (Pt2HgSe3) Crystals - Experimental and Theoretical Study

Original language description

Jacutingaite is a recently discovered layered platinum-group mineral. Recent experimental studiesshown that it displays the properties of a quantum spin Hall insulator (QSHI), and theoreticalstudies indicate that its two-dimensional monolayer is a QSHI with a robust topological gap of 0:5 eV. Jacutingaite is thus promising for potential applications to nanoelectronics and spintronics.The Raman gerprints of bulk jacutingaite and the symmetries of its vibrational modes,fundamental for understanding structural modications of this material, are still unexplored. Herewe unveil the zone-center Raman optical phonons of bulk jacutingaite by experiments, symmetry,and rst-principles calculations. The improved synthesis used here provided crystals of micrometersize, allowing the study of single crystals. Polarized Raman spectroscopy was used to assign thesymmetries of 9 out of the 11 Raman-active modes expected by group theory and their respectiveselection rules. The calculated wavenumbers of the Raman-active modes, in addition to their atomicdisplacements, are in very good agreement with experiments. In addition, we discuss the use ofdierent exchange-correlation functionals within density functional theory, as local functionals andnon-local functionals which best describes van der Waals interactions. The inuence of the inclusionof spin-orbit coupling on calculated vibrational phonon wavenumbers and lattice parametersis commented, and it was found that the local density approximation provides a good description.The results presented here are of paramount importance to further exploitation of the eects ofjacutingaite's structural modications to tune its properties, as well as for its structural, optical,electronic, mechanical and thermal applications.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10504 - Mineralogy

Project

<a href="/en/project/GA18-15390S" target="_blank" >GA18-15390S: Experimental and mineralogical study of selected platinum-group chalcogenides and alloys</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Raman Spectroscopy

ISSN

0377-0486

e-ISSN

—

Volume of the periodical

51

Issue of the periodical within the volume

2

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

357-365

UT code for WoS article

000501724100001

EID of the result in the Scopus database

2-s2.0-85076572564