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

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

doi:10.1039/c8tc05749d

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

Journal Article · 18 January 2019 · Journal of Materials Chemistry C

DOI: https://doi.org/10.1039/c8tc05749d · OSTI ID:1506956

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^[1]; Al Orabi, Rabih Al Rahal ^[2];

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Univ. Claude Bernard Lyon 1, Lyon (France)
Central Michigan Univ., Mt. Pleasant, MI (United States)

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 (ε_r ≥ 47), optical (α ≥ 10⁴ cm^–1 near band edge), and charge transport properties (m_e,h*DOS ≈ 0.2; μ_e,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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1506956

Journal Information:: Journal of Materials Chemistry C, Journal Name: Journal of Materials Chemistry C Journal Issue: 6 Vol. 7; ISSN JMCCCX; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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