Novel photocatalytic water splitting solar-tohydrogen energy conversion: CdLa2S4 and CdLa2Se4 ternary semiconductor compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43954210" target="_blank" >RIV/49777513:23640/18:43954210 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c8cp00373d" target="_blank" >http://dx.doi.org/10.1039/c8cp00373d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp00373d" target="_blank" >10.1039/c8cp00373d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Novel photocatalytic water splitting solar-tohydrogen energy conversion: CdLa2S4 and CdLa2Se4 ternary semiconductor compounds

Popis výsledku v původním jazyce

Comprehensive ab initio calculations from first- to second-principles methods are performed to investigate the suitability of non-centro-symmetric CdLa2S4 and CdLa2Se4 to be used as active photocatalysts under visible light illumination. The calculations reveal the direct band gap nature of both compounds with large absorption coefficients (104–105 cm1). The absorption edges of CdLa2S4 and CdLa2Se4 occur at l = 579.3 nm and l = 670.1 nm, and the optical band gaps are estimated to be 2.14 eV and 1.85 eV for CdLa2S4 and CdLa2Se4, respectively. These gaps are larger than 1.23 eV the required optical band gap for photocatalytic performance to split water under visible light illumination. The calculated potentials of the conduction band and the valence band edges indicate that CdLa2S4 and CdLa2Se4 have strong reducing powers for H2 production. The obtained results reveal that the high photogenerated carrier mobility favors enhancement of the photocatalytic performance. It has been found that there is a large mobility difference between the electrons (e) and the holes (h +), which is useful for the separation of e and h+, reduction of e and h+ recombination rate, and improvement of the photocatalytic activity. Based on these findings, one can conclude that CdLa2S4 and CdLa2Se4 satisfied all requirements to be efficient photocatalysts. .

Název v anglickém jazyce

Novel photocatalytic water splitting solar-tohydrogen energy conversion: CdLa2S4 and CdLa2Se4 ternary semiconductor compounds

Popis výsledku anglicky

Comprehensive ab initio calculations from first- to second-principles methods are performed to investigate the suitability of non-centro-symmetric CdLa2S4 and CdLa2Se4 to be used as active photocatalysts under visible light illumination. The calculations reveal the direct band gap nature of both compounds with large absorption coefficients (104–105 cm1). The absorption edges of CdLa2S4 and CdLa2Se4 occur at l = 579.3 nm and l = 670.1 nm, and the optical band gaps are estimated to be 2.14 eV and 1.85 eV for CdLa2S4 and CdLa2Se4, respectively. These gaps are larger than 1.23 eV the required optical band gap for photocatalytic performance to split water under visible light illumination. The calculated potentials of the conduction band and the valence band edges indicate that CdLa2S4 and CdLa2Se4 have strong reducing powers for H2 production. The obtained results reveal that the high photogenerated carrier mobility favors enhancement of the photocatalytic performance. It has been found that there is a large mobility difference between the electrons (e) and the holes (h +), which is useful for the separation of e and h+, reduction of e and h+ recombination rate, and improvement of the photocatalytic activity. Based on these findings, one can conclude that CdLa2S4 and CdLa2Se4 satisfied all requirements to be efficient photocatalysts. .

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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

2018

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

—

Svazek periodika

20

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

8848-8858

Kód UT WoS článku

000428779700047

EID výsledku v databázi Scopus

2-s2.0-85044777094