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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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. .

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

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)

Publication year

2018

Confidentiality

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

Name of the periodical

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN

1463-9076

e-ISSN

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Volume of the periodical

20

Issue of the periodical within the volume

13

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

8848-8858

UT code for WoS article

000428779700047

EID of the result in the Scopus database

2-s2.0-85044777094