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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10504 - Mineralogy

Projekt

<a href="/cs/project/GA18-15390S" target="_blank" >GA18-15390S: Experimentální a mineralogický výzkum vybraných chalkogenidů a slitin Pt-kovů</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Raman Spectroscopy

ISSN

0377-0486

e-ISSN

—

Svazek periodika

51

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

357-365

Kód UT WoS článku

000501724100001

EID výsledku v databázi Scopus

2-s2.0-85076572564