A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC-MX2 (M = Mo and W; X = S and Se) van der Waals heterostructures

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F23%3A00366127" target="_blank" >RIV/68407700:21230/23:00366127 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1039/d3cp00398a" target="_blank" >https://doi.org/10.1039/d3cp00398a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp00398a" target="_blank" >10.1039/d3cp00398a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC-MX2 (M = Mo and W; X = S and Se) van der Waals heterostructures

Popis výsledku v původním jazyce

Two-dimensional (2D) materials have received enormous attention as photocatalysts for hydrogen production to address the worldwide energy crisis. In this study, we employed first-principles computations to systematically investigate the structural, opto-electronic, and photocatalytic properties of novel GeC-MX2 (M = Mo, W, X = S, Se) van der Waals (vdW) heterostructures for photocatalysis applications. Our results reveal that the GeC-MX2 heterostructures can absorb visible light. The type-II band alignment in GeC-MoS2 and GeC-WS2 enables the photogenerated electron-hole pairs to be separated continuously. The electron transfer from the GeC monolayer to MX2 monolayer leads to a large built-in electric field at the interface. This induced electric field is essential for preventing the recombination of photogenerated charges. Moreover, the band-edge locations suggest that GeC-MX2 heterostructures can be utilized as a photocatalyst for water splitting. Finally, the opto-electronic properties of these novel GeC-MX2 heterostructures facilitate their practical utilization in future photocatalysis applications.

Název v anglickém jazyce

A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC-MX2 (M = Mo and W; X = S and Se) van der Waals heterostructures

Popis výsledku anglicky

Two-dimensional (2D) materials have received enormous attention as photocatalysts for hydrogen production to address the worldwide energy crisis. In this study, we employed first-principles computations to systematically investigate the structural, opto-electronic, and photocatalytic properties of novel GeC-MX2 (M = Mo, W, X = S, Se) van der Waals (vdW) heterostructures for photocatalysis applications. Our results reveal that the GeC-MX2 heterostructures can absorb visible light. The type-II band alignment in GeC-MoS2 and GeC-WS2 enables the photogenerated electron-hole pairs to be separated continuously. The electron transfer from the GeC monolayer to MX2 monolayer leads to a large built-in electric field at the interface. This induced electric field is essential for preventing the recombination of photogenerated charges. Moreover, the band-edge locations suggest that GeC-MX2 heterostructures can be utilized as a photocatalyst for water splitting. Finally, the opto-electronic properties of these novel GeC-MX2 heterostructures facilitate their practical utilization in future photocatalysis applications.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF16_026%2F0008396" target="_blank" >EF16_026/0008396: Nové nanostruktury pro inženýrské aplikace umožněné kombinací moderních technologií a pokročilých simulací</a><br>

Návaznosti

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

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

25

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

11169-11175

Kód UT WoS článku

000969185700001

EID výsledku v databázi Scopus

2-s2.0-85152671367