Experimental and theoretical band alignment study of MPS3 (M = Mn, Fe, Co, Ni) for designing tailored 2D heterostructures
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F25%3A43931894" target="_blank" >RIV/60461373:22310/25:43931894 - isvavai.cz</a>
Result on the web
<a href="https://www.nature.com/articles/s41699-025-00578-w" target="_blank" >https://www.nature.com/articles/s41699-025-00578-w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41699-025-00578-w" target="_blank" >10.1038/s41699-025-00578-w</a>
Alternative languages
Result language
angličtina
Original language name
Experimental and theoretical band alignment study of MPS3 (M = Mn, Fe, Co, Ni) for designing tailored 2D heterostructures
Original language description
Van der Waals crystals offer opportunities to engineer material properties by stacking diverse 2D layers into heterostructures. Charge redistribution at these interfaces, governed by band alignment and Fermi levels, enables control over optical, electronic, and magnetic behavior. In this study, we investigated the band alignment and excitation spectra of exfoliated MPS3 (M = Mn, Fe, Co, Ni) using X-ray and UV photoelectron spectroscopy, optical absorption, and DFT + U calculations. Ionization potentials from 5.4 eV (FePS3) to 6.2 eV (NiPS3) were determined. The resulting band diagrams differentiate localized d states from hybridized p-d states, offering insights for designing functional heterostructures. Selective occupation of unoccupied 3d states provides a pathway to tune magnetic order. Theoretical results show that MnPS3 is well-aligned for both hydrogen and oxygen evolution reactions (HER and OER), while other MPS3 are promising for OER. MnPS3/NiPS3 heterostructure exhibits optimal band alignment for efficient water splitting across a broad pH range.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
npj 2D Materials and Applications
ISSN
2397-7132
e-ISSN
2397-7132
Volume of the periodical
9
Issue of the periodical within the volume
1
Country of publishing house
DE - GERMANY
Number of pages
9
Pages from-to
nestránkováno
UT code for WoS article
001521137100002
EID of the result in the Scopus database
2-s2.0-105009715025