Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10403408" target="_blank" >RIV/00216208:11310/20:10403408 - isvavai.cz</a>
Výsledek na webu
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=OkGpBW4DTY" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=OkGpBW4DTY</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cattod.2018.10.012" target="_blank" >10.1016/j.cattod.2018.10.012</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting
Popis výsledku v původním jazyce
Layered Bismuth oxyhalides have recently generated considerable interest in various fields, including photocatalysis. However, the properties of previously synthesized layered Group-IIIB oxyhalides (MOX; M = Ga, In, Tl, X = Cl, Br, I) remain unclear. Here, we systematically investigated the structure, electronic, optical, and photocatalytic properties of two-dimensional MOX nanosheets by density functional theory (DFT) using a hybrid functional. All MOX were predicted to be indirect gap semiconductors with band gaps ranging from 0.88 to 5.16 eV. Among these semiconductors, InOI and GaOI monolayers have the most favourable band gaps (2.22 and 2.04 eV, respectively) and band edge positions. Therefore, these monolayers are promising photocatalysts for water splitting. Furthermore, they show anisotropic visible-light absorption and electron-hole effective masses, which can effectively promote the migration and separation of photo-generated electron-hole pairs. Moreover, the band edge positions of InOI and GaOI can be shifted by strain to more suitable regions towards enhancing their photocatalytic activities, and their kinetic and thermal stability has also been confirmed. In conclusion, this study reports a new type of 2D materials suitable for photocatalytic water splitting.
Název v anglickém jazyce
Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting
Popis výsledku anglicky
Layered Bismuth oxyhalides have recently generated considerable interest in various fields, including photocatalysis. However, the properties of previously synthesized layered Group-IIIB oxyhalides (MOX; M = Ga, In, Tl, X = Cl, Br, I) remain unclear. Here, we systematically investigated the structure, electronic, optical, and photocatalytic properties of two-dimensional MOX nanosheets by density functional theory (DFT) using a hybrid functional. All MOX were predicted to be indirect gap semiconductors with band gaps ranging from 0.88 to 5.16 eV. Among these semiconductors, InOI and GaOI monolayers have the most favourable band gaps (2.22 and 2.04 eV, respectively) and band edge positions. Therefore, these monolayers are promising photocatalysts for water splitting. Furthermore, they show anisotropic visible-light absorption and electron-hole effective masses, which can effectively promote the migration and separation of photo-generated electron-hole pairs. Moreover, the band edge positions of InOI and GaOI can be shifted by strain to more suitable regions towards enhancing their photocatalytic activities, and their kinetic and thermal stability has also been confirmed. In conclusion, this study reports a new type of 2D materials suitable for photocatalytic water splitting.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Catalysis Today
ISSN
0920-5861
e-ISSN
—
Svazek periodika
340
Číslo periodika v rámci svazku
January
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
5
Strana od-do
178-182
Kód UT WoS článku
000491876500022
EID výsledku v databázi Scopus
2-s2.0-85055498424