Experimental and theoretical band alignment study of MPS3 (M = Mn, Fe, Co, Ni) for designing tailored 2D heterostructures

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical band alignment study of MPS3 (M = Mn, Fe, Co, Ni) for designing tailored 2D heterostructures

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Experimental and theoretical band alignment study of MPS3 (M = Mn, Fe, Co, Ni) for designing tailored 2D heterostructures

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

npj 2D Materials and Applications

ISSN

2397-7132

e-ISSN

2397-7132

Svazek periodika

9

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

nestránkováno

Kód UT WoS článku

001521137100002

EID výsledku v databázi Scopus

2-s2.0-105009715025