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

Abstract

Finding new solar-energy absorber materials is one of the most significant challenges in artificial photosynthesis. Starting from the experimentally available LaTaON 2 and LaTiO 2N oxynitrides, we use DFT to propose new sunlight absorbing semiconductors. The synthetically unknown YTaON 2 and YTiO 2N are semiconductors with indirect band gaps of 2.7 eV and 2.9 eV, respectively. For the first time, we compute within Boltzmann transport theory the DOS-averaged effective mass and mobility of LaTaON 2, LaTiO 2N, YTaON 2 and YTiO 2N. Our first principles calculations indicate that the Y-based materials possess advantageous dielectric (ε r ≥ 47), optical (α ≥ 10 4 cm –1 near band edge), and charge transport properties (m e,h*DOS ≈ 0.2; μ e,h ≈ 10 2 cm 2 V –1 s –1) for the conversion of solar energy into storable fuels. Furthermore, our work leads to the complete in silico design of semiconductors for water splitting.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Univ. Claude Bernard Lyon 1, Lyon (France)
  2. Central Michigan Univ., Mt. Pleasant, MI (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1506956
Grant/Contract Number:  
AC02-76SF00515; Water Splitting - reference 1974-02
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 7; Journal Issue: 6; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Garcia-Esparza, Angel T., Tymińska, Nina, Al Orabi, Rabih Al Rahal, and Le Bahers, Tangui. Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels. United States: N. p., 2019. Web. doi:10.1039/c8tc05749d.
Garcia-Esparza, Angel T., Tymińska, Nina, Al Orabi, Rabih Al Rahal, & Le Bahers, Tangui. Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels. United States. doi:10.1039/c8tc05749d.
Garcia-Esparza, Angel T., Tymińska, Nina, Al Orabi, Rabih Al Rahal, and Le Bahers, Tangui. Fri . "Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels". United States. doi:10.1039/c8tc05749d.
@article{osti_1506956,
title = {Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels},
author = {Garcia-Esparza, Angel T. and Tymińska, Nina and Al Orabi, Rabih Al Rahal and Le Bahers, Tangui},
abstractNote = {Finding new solar-energy absorber materials is one of the most significant challenges in artificial photosynthesis. Starting from the experimentally available LaTaON2 and LaTiO2N oxynitrides, we use DFT to propose new sunlight absorbing semiconductors. The synthetically unknown YTaON2 and YTiO2N are semiconductors with indirect band gaps of 2.7 eV and 2.9 eV, respectively. For the first time, we compute within Boltzmann transport theory the DOS-averaged effective mass and mobility of LaTaON2, LaTiO2N, YTaON2 and YTiO2N. Our first principles calculations indicate that the Y-based materials possess advantageous dielectric (εr ≥ 47), optical (α ≥ 104 cm–1 near band edge), and charge transport properties (me,h*DOS ≈ 0.2; μe,h ≈ 102 cm2 V–1 s–1) for the conversion of solar energy into storable fuels. Furthermore, our work leads to the complete in silico design of semiconductors for water splitting.},
doi = {10.1039/c8tc05749d},
journal = {Journal of Materials Chemistry C},
issn = {2050-7526},
number = 6,
volume = 7,
place = {United States},
year = {2019},
month = {1}
}

Journal Article:
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Works referenced in this record:

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996