Search for simple β-AIMIIIO2-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

Wang, Ruichen; Xu, Lanlan; Liu, Qingshi; Shi, Qiang; Liu, Xiaojuan

doi:10.1039/d2ta09509b

Cited by 7 publications

(7 citation statements)

References 86 publications

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“…Previous studies on compounds belonging to the same space group ( Pna 2 1 ), such as AgGaS 2 and CuGaS 2 , have reported electron mobilities as high as 271.2 and 355.3 cm 2 s –1 V –1 , respectively, with hole mobility only reaching an order of magnitude of 10 2 cm 2 s –1 V –1 . For the template β-CuGaO 2 , despite bulk polarization exceeding 80 μC/cm 2 in the z -direction, research has confirmed that μ h and μ e along [001] are only 1691.45 and 147,851.6 cm 2 s –1 V –1 , respectively . Compared to them, the incorporation of lone pair electrons at the B site in β-A I B III O 2 leads to a remarkable enhancement in carrier mobilities, especially the substantial boost in hole mobility by several orders of magnitude.…”

Section: Resultsmentioning

confidence: 99%

“…72 For the template β-CuGaO 2 , despite bulk polarization exceeding 80 μC/cm 2 in the z-direction, research has confirmed that μ h and μ e along [001] are only 1691.45 and 147,851.6 cm 2 s −1 V −1 , respectively. 22 Compared to them, the incorporation of lone…”

Section: Band Edge Positionmentioning

confidence: 99%

“…20,21 Based on β-CuGaO 2 , our team has previously developed a series of β-A I M III O 2 -type intrinsic ferroelectric semiconductors, with an M site from B 3+ to In demonstrating a robust inherent electric field in these NCS structures. 22 However, due to the large effective mass, the migration rate of holes falls significantly behind that of electrons, indicating that single bulk polarization is not sufficient to drive an efficient OER reaction, while the OER is the rate determination step of POWS.…”

Section: Introductionmentioning

confidence: 99%

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Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-A^IB^IIIO₂ (B^III = P³⁺, As³⁺, Sb³⁺, and Bi³⁺ for Lone Pairs)

Guo,

Xu,

Dai

et al. 2024

Inorg. Chem.

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Ferroelectric materials, leveraging an inherent builtin electric field, are excellent in suppressing electron−hole recombination. However, the reliance solely on bulk polarization remains insufficient in enhancing carriers' separation and migration, limiting their practical application in photocatalytic overall water splitting (POWS). To address this, we incorporated cations with ns 2 lone pairs (P 3+ , As 3+ , Sb 3+ , and Bi 3+ ) into ferroelectric semiconductors, successfully constructing 44 β-A I B III O 2 photocatalysts with dual polarization. Through rigorous first-principles calculations and screenings for stability, band characteristics, and polarization, we identified four promising candidates: β-LiSbO 2 , β-NaSbO 2 , β-LiBiO 2 , and β-TlBiO 2 . Within these materials, lone pairs induce local polarization in the xy-plane. Additionally, out of the plane, there is robust bulk polarization along the z-direction. This synergistic effect of the combined local and bulk polarization significantly improves the separation efficiency of electron−hole pairs. Explicitly, the electron mobility of the four candidates ranges from 10 5 to 10 6 cm 2 s −1 V −1 , while the hole mobility also increases significantly compared to single-phase polarized materials, up to 10 6 cm 2 s −1 V −1 . Notably, β-TlBiO 2 is predicted to achieve a solar-to-hydrogen (STH) efficiency of 17.2%. This study not only offers insights for water-splitting catalyst screening but also pioneers a path for electron−hole separation through the dual polarization strategy.

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Section: Resultsmentioning

confidence: 99%

Section: Band Edge Positionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-A^IB^IIIO₂ (B^III = P³⁺, As³⁺, Sb³⁺, and Bi³⁺ for Lone Pairs)

Guo,

Xu,

Dai

et al. 2024

Inorg. Chem.

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“…The surface of ferroelectric materials has higher surface energies because of their polarity, and this influences their electrical properties. , It has been predicted that increasing the polarization of ferroelectric catalyst surfaces will increase the adsorption of ionic species on them . In addition, ferroelectrics can produce an external screening effect, adsorbing charged ions and molecules and neutralizing their polarization, potentially increasing their adsorption capacity. , Due to the surface effects, there is an increasing interest in using ferroelectric materials as OER electrocatalysts . In addition, the tunability of their polarization opens another avenue to tailor the electrocatalytic activities by fabricating nanosheets of different thicknesses to utilize thickness-dependent ferroelectric polarization for the oxygen evolution reaction.…”

Section: Introductionmentioning

confidence: 99%

“…11 In addition, ferroelectrics can produce an external screening effect, adsorbing charged ions and molecules and neutralizing their polarization, potentially increasing their adsorption capacity. 12,13 Due to the surface effects, there is an increasing interest in using ferroelectric materials as OER electrocatalysts. 14 In addition, the tunability of their polarization opens another avenue to tailor the electrocatalytic activities by fabricating nanosheets of different thicknesses to utilize thickness-dependent ferroelectric polarization for the oxygen evolution reaction.…”

Section: Introductionmentioning

confidence: 99%

Ferroelectric Polarization and Iron Substitution Synergistically Boost Electrocatalytic Oxygen Evolution Reaction in Bismuth Oxychloride Nanosheets

Singh,

Joshi,

Poddar

2023

Langmuir

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Ferroelectric materials have gained significant interest in various kinds of water splitting, but the study of ferroelectric materials for electrocatalytic water splitting is in its infancy. Ferroelectric materials have spontaneous polarization below their Curie temperature due to dipolar alignment, which results in surface charges. In 2D ferroelectric materials, spontaneous polarization depends on thickness. Herein, we report that thickness-dependent ferroelectric polarization in 2D nanosheets can also accelerate the oxygen evolution reaction (OER) along with the tailored active surface area of exposed crystalline facets, which improves the electrocatalytic activity relatively. Iron-substituted BiOCl nanosheets of varying thickness are fabricated by varying the pH using a facile coprecipitation method. The substituted iron enhances polarization and electrochemical active sites on the surface. The findings in this study show that the exposed (001) facet and higher thickness of the nanosheets have high ferroelectric polarization and, in turn, superior electrocatalytic activity and remarkable stability, requiring low overpotentials (348 mV and 270 mV at 100 mA/cm 2 and 10 mA/cm 2 ) in alkaline (1.0 M KOH) electrolyte. As the thickness of the nanosheets is decreased from 140 to 34 nm, the electrocatalytic performance of iron-substituted BiOCl nanosheets starts to reduce due to the lower Coulomb−Coulomb interaction and the increasing depolarization.

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The unique spontaneous polarization property and application of ferroelectric materials in photocatalysis

An,

Xu,

et al. 2023

Nano Res.

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Search for simple β-A^IM^IIIO₂-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

Abstract: As an intrinsic ferroelectric semiconductor (IFS) with β-AIMIIIO2 type, exemplified by β-CuGaO2, have lately gained an increasing attention in the realm of photocatalysis due to their intrinsic spontaneous polarization and...

Cited by 7 publications

References 86 publications

Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-A^IB^IIIO₂ (B^III = P³⁺, As³⁺, Sb³⁺, and Bi³⁺ for Lone Pairs)

Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-A^IB^IIIO₂ (B^III = P³⁺, As³⁺, Sb³⁺, and Bi³⁺ for Lone Pairs)

Ferroelectric Polarization and Iron Substitution Synergistically Boost Electrocatalytic Oxygen Evolution Reaction in Bismuth Oxychloride Nanosheets

The unique spontaneous polarization property and application of ferroelectric materials in photocatalysis

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Search for simple β-AIMIIIO2-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

Abstract: As an intrinsic ferroelectric semiconductor (IFS) with β-AIMIIIO2 type, exemplified by β-CuGaO2, have lately gained an increasing attention in the realm of photocatalysis due to their intrinsic spontaneous polarization and...

Cited by 7 publications

References 86 publications

Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-AIBIIIO2 (BIII = P3+, As3+, Sb3+, and Bi3+ for Lone Pairs)

Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-AIBIIIO2 (BIII = P3+, As3+, Sb3+, and Bi3+ for Lone Pairs)

Ferroelectric Polarization and Iron Substitution Synergistically Boost Electrocatalytic Oxygen Evolution Reaction in Bismuth Oxychloride Nanosheets

The unique spontaneous polarization property and application of ferroelectric materials in photocatalysis

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Search for simple β-A^IM^IIIO₂-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-A^IB^IIIO₂ (B^III = P³⁺, As³⁺, Sb³⁺, and Bi³⁺ for Lone Pairs)

Dual Polarization Strategy for Boosting Electron–Hole Separation toward Overall Water Splitting within Ferroelectric β-A^IB^IIIO₂ (B^III = P³⁺, As³⁺, Sb³⁺, and Bi³⁺ for Lone Pairs)