First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO<sub>2</sub>N low-index surfaces

Zhou, Kang; Fo, Yumeng; Zhou, Xin

doi:10.1039/d2nj01191c

Cited by 1 publication

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“…Hence, a number of theoretical studies have been conducted to understand the impact of the surface local structures on various properties of BaTaO 2 N. The influence of different surface terminations on the electronic, optical, and photocatalytic properties of trans ‐ and cis ‐BaTaO 2 N was studied using DFT calculations by Zhou et al. [ 158 ] The calculated work functions showed that the Ba‐terminated surfaces have smaller work functions than the Ta‐terminated ones. This indicates that the former is more favorable to promoting the separation of photo‐excited charge carriers.…”

Section: Control Of Particle Morphology Size Porosity and Surface Pro...mentioning

confidence: 99%

“…Recent studies on the effect of different exposed surfaces found that the BaTaO 2 N crystals with well-developed {111} facets [134] and co-exposed {100} and {110} facets [131] could exhibit a significantly enhanced photocatalytic activity for H 2 evolution in comparison to the BaTaO 2 N crystals with only {100} facets. Hence, a number of theoretical studies have been conducted to understand the impact of the surface local structures on various properties of BaTaO 2 N. The influence of different surface terminations on the electronic, optical, and photocatalytic properties of trans-and cis-BaTaO 2 N was studied using DFT calculations by Zhou et al [158] The calculated work functions showed that the Ba-terminated surfaces have smaller work functions than the Ta-terminated ones. This indicates that the former is more favorable to promoting the separation of photo-excited charge carriers.…”

Section: Control Of Particle Morphology Size Porosity and Surface Pro...mentioning

confidence: 99%

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Perovskite BaTaO₂N: From Materials Synthesis to Solar Water Splitting

Hojamberdiev,

Vargas,

Zhang

et al. 2023

Advanced Science

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Barium tantalum oxynitride (BaTaO2N), as a member of an emerging class of perovskite oxynitrides, is regarded as a promising inorganic material for solar water splitting because of its small band gap, visible light absorption, and suitable band edge potentials for overall water splitting in the absence of an external bias. However, BaTaO2N still exhibits poor water‐splitting performance that is susceptible to its synthetic history, surface states, recombination process, and instability. This review provides a comprehensive summary of previous progress, current advances, existing challenges, and future perspectives of BaTaO2N for solar water splitting. A particular emphasis is given to highlighting the principles of photoelectrochemical (PEC) water splitting, classic and emerging photocatalysts for oxygen evolution reactions, and the crystal and electronic structures, dielectric, ferroelectric, and piezoelectric properties, synthesis routes, and thin‐film fabrication of BaTaO2N. Various strategies to achieve enhanced water‐splitting performance of BaTaO2N, such as reducing the surface and bulk defect density, engineering the crystal facets, tailoring the particle morphology, size, and porosity, cation doping, creating the solid solutions, forming the heterostructures and heterojunctions, designing the photoelectrochemical cells, and loading suitable cocatalysts are discussed. Also, the avenues for further investigation and the prospects of using BaTaO2N in solar water splitting are presented.

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Section: Control Of Particle Morphology Size Porosity and Surface Pro...mentioning

confidence: 99%

Section: Control Of Particle Morphology Size Porosity and Surface Pro...mentioning

confidence: 99%

Perovskite BaTaO₂N: From Materials Synthesis to Solar Water Splitting

Hojamberdiev,

Vargas,

Zhang

et al. 2023

Advanced Science

View full text Add to dashboard Cite

show abstract

First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO₂N low-index surfaces

Abstract: We present here the influence of different surface terminations on the electronic, optical, and photocatalytic properties of trans and cis BaTaO2N using density function theory calculations. For each surface, we...

Cited by 1 publication

References 66 publications

Perovskite BaTaO₂N: From Materials Synthesis to Solar Water Splitting

Perovskite BaTaO₂N: From Materials Synthesis to Solar Water Splitting

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First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO2N low-index surfaces

Abstract: We present here the influence of different surface terminations on the electronic, optical, and photocatalytic properties of trans and cis BaTaO2N using density function theory calculations. For each surface, we...

Cited by 1 publication

References 66 publications

Perovskite BaTaO2N: From Materials Synthesis to Solar Water Splitting

Perovskite BaTaO2N: From Materials Synthesis to Solar Water Splitting

Contact Info

Product

Resources

About

First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO₂N low-index surfaces

Perovskite BaTaO₂N: From Materials Synthesis to Solar Water Splitting

Perovskite BaTaO₂N: From Materials Synthesis to Solar Water Splitting