Electronic Band Structure and Optical Properties of HgPS3 Crystal and Layers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F24%3A43929977" target="_blank" >RIV/60461373:22310/24:43929977 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/full/10.1021/acs.jpcc.4c00562" target="_blank" >https://pubs.acs.org/doi/full/10.1021/acs.jpcc.4c00562</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.4c00562" target="_blank" >10.1021/acs.jpcc.4c00562</a>
Alternative languages
Result language
angličtina
Original language name
Electronic Band Structure and Optical Properties of HgPS3 Crystal and Layers
Original language description
Transition metal thiophosphates (MPS3) are of great interest due to their layered structure and magnetic properties. Although HgPS3 may not exhibit magnetic properties, its uniqueness lies in its triclinic crystal structure and in the substantial mass of mercury, rendering it a compelling subject for exploration in terms of fundamental properties. In this work, we present comprehensive experimental and theoretical studies of the electronic band structure and optical properties for the HgPS3 crystal and mechanically exfoliated layers from a solid crystal. Based on absorption, reflectance and photoluminescence measurements supported by theoretical calculations, it is shown that the HgPS3 crystal has an indirect gap of 2.68 eV at room temperature. The direct gap is identified at the Gamma point of the Brillouin zone (BZ) approximate to 50 meV above the indirect gap. The optical transition at the Gamma point is forbidden due to selection rules, but the oscillator strength near the Gamma point increases rapidly and therefore the direct optical transitions are visible in the reflectance spectra approximately at 60-120 meV above the absorption edge, across the temperature range of 40 to 300 K. The indirect nature of the bandgap and the selection rules for Gamma point contribute to the absence of near-bandgap emission in HgPS3. Consequently, the photoluminescence spectrum is primarily governed by defect-related emission. The electronic band structure of HgPS3 undergoes significant changes when the crystal thickness is reduced to tri- and bilayers, resulting in a direct bandgap. Interestingly, in the monolayer regime, the fundamental transition is again indirect. The layered structure of the HgPS3 crystal was confirmed by scanning electron microscopy (SEM) and by mechanical exfoliation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
<a href="/en/project/LL2101" target="_blank" >LL2101: Next Generation of 2D Monoelemental Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
128
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
9270-9280
UT code for WoS article
001233760600001
EID of the result in the Scopus database
2-s2.0-85194229287