Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

Angel T. Garcia Esparza; Nina Tymińska; Rabih Al Rahal Al Orabi; Tangui Le Bahers

doi:10.1039/c8tc05749d

Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

Angel T. Garcia Esparza, Nina Tymińska, Rabih Al Rahal Al Orabi, Tangui Le Bahers

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The full characterization of YTaON$_{2}$ and YTiO$_{2}$N is performed by DFT and compared to their La-based counterparts.

Original language	English (US)
Pages (from-to)	1612-1621
Number of pages	10
Journal	Journal of Materials Chemistry C
Volume	7
Issue number	6
DOIs	https://doi.org/10.1039/c8tc05749d
State	Published - 2019
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2021-03-11
Acknowledged KAUST grant number(s): 1974-02
Acknowledgements: This work was provided by King Abdullah University of Science and Technology (KAUST, framework of the academic partnership program “Water Splitting” between ENS de Lyon and KAUST) (1974-02). The authors gratefully acknowledge the computational resources provided by IDRIS (project A0010800609) and by the PSMN. The authors thank Prof. Kazuhiro Takanabe for fruitful discussions.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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10.1039/c8tc05749d

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title = "Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels",

abstract = "The full characterization of YTaON$_{2}$ and YTiO$_{2}$N is performed by DFT and compared to their La-based counterparts.",

author = "{Garcia Esparza}, {Angel T.} and Nina Tymi{\'n}ska and {Al Orabi}, {Rabih Al Rahal} and {Le Bahers}, Tangui",

note = "KAUST Repository Item: Exported on 2021-03-11 Acknowledged KAUST grant number(s): 1974-02 Acknowledgements: This work was provided by King Abdullah University of Science and Technology (KAUST, framework of the academic partnership program “Water Splitting” between ENS de Lyon and KAUST) (1974-02). The authors gratefully acknowledge the computational resources provided by IDRIS (project A0010800609) and by the PSMN. The authors thank Prof. Kazuhiro Takanabe for fruitful discussions. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2019",

doi = "10.1039/c8tc05749d",

language = "English (US)",

volume = "7",

pages = "1612--1621",

journal = "Journal of Materials Chemistry C",

issn = "2050-7526",

publisher = "Royal Society of Chemistry",

number = "6",

}

TY - JOUR

T1 - Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

AU - Garcia Esparza, Angel T.

AU - Tymińska, Nina

AU - Al Orabi, Rabih Al Rahal

AU - Le Bahers, Tangui

N1 - KAUST Repository Item: Exported on 2021-03-11 Acknowledged KAUST grant number(s): 1974-02 Acknowledgements: This work was provided by King Abdullah University of Science and Technology (KAUST, framework of the academic partnership program “Water Splitting” between ENS de Lyon and KAUST) (1974-02). The authors gratefully acknowledge the computational resources provided by IDRIS (project A0010800609) and by the PSMN. The authors thank Prof. Kazuhiro Takanabe for fruitful discussions. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2019

Y1 - 2019

N2 - The full characterization of YTaON$_{2}$ and YTiO$_{2}$N is performed by DFT and compared to their La-based counterparts.

AB - The full characterization of YTaON$_{2}$ and YTiO$_{2}$N is performed by DFT and compared to their La-based counterparts.

UR - http://hdl.handle.net/10754/668048

UR - http://xlink.rsc.org/?DOI=C8TC05749D

UR - http://www.scopus.com/inward/record.url?scp=85060342256&partnerID=8YFLogxK

U2 - 10.1039/c8tc05749d

DO - 10.1039/c8tc05749d

M3 - Article

SN - 2050-7526

VL - 7

SP - 1612

EP - 1621

JO - Journal of Materials Chemistry C

JF - Journal of Materials Chemistry C

IS - 6

ER -

Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

Abstract

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