Theoretical study on the stability, ferroelectricity and photocatalytic properties of CaBiO<sub>3</sub>

Xu, Xiaoding; Chen, Lifang; Xu, Hao; Lai, Guo-Xia; Hu, Sumei; Ji, Hong; Tang, Jia-Jun; Chen, Xing-Yuan; Zhu, Weiling

doi:10.1039/d2ra05660g

Cited by 3 publications

(4 citation statements)

References 35 publications

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“…As expected, the PBEsol underestimates the band gap with respect to the HSE06. The perovskite structure has a smaller band gap of 1.58 eV as calculated with HSE [14] and mBJ [29] Figure 3 shows the spontaneous polarization of the same structure relativ reference higher symmetry structure (space group R−3) obtained from the PSEUD of the Bilbao Crystallographic Server [30,31]. Figure 3 shows the spontaneous polarization of the same structure relative to a reference higher symmetry structure (space group R−3) obtained from the PSEUDO tool of the Bilbao Crystallographic Server [30,31].…”

Section: Cabio 3 311 Trigonal Non-perovskite Structurementioning

confidence: 89%

“…Our calculations support the result by Smolyanyuk et al with a calculated energy difference between non-perovskite and perovskite structures about 77 meV/fu, with the non-perovskite structure more stable. Recently, Xu et al have calculated the ferroelectric and photocatalytic properties of CaBiO 3 [29] for the perovskite structure. Figure 1 shows a planar view of both structures, which are seen to be different in the layering of Ca/Bi atoms along the c axis.…”

Section: Cabio 3 311 Trigonal Non-perovskite Structurementioning

confidence: 99%

“…As expected, the PBEsol underestimates the band gap with respect to the HSE06. The perovskite structure has a smaller band gap of 1.58 eV as calculated with HSE[14] and mBJ[29] functionals.Crystals 2023, 13, x FOR PEER REVIEW…”

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confidence: 90%

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A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

Rus,

Gonçalves

2023

Crystals

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Bismuth-based oxides with chemical formula ABiO3, where A = Ca, Zn, Mg, have been recently synthesized and suggested to host ferroelectricity. As these materials possess favorable optical properties, the presence of ferroelectricity with large polarization would further enhance the possible applications, for example, in photovoltaics by improving the separation of charge carriers. In this work, first-principles Density Functional Theory (DFT) calculations are performed to study the relative stability of the different polymorphs and to investigate the structural, electronic, and ferroelectric properties. Furthermore, the effect of compressive and tensile in-plane strain on the polarization and electronic properties is also considered. Our study suggests that CaBiO3 should have a large electric polarization (1.8 C/m2) comparable to the one of BiFeO3. Interestingly, the very high polarization appears with only slightly anomalous values of Born effective charges, which would point out a dominant ionic contribution. Our results call for further studies, both from experimental and theoretical sides, to confirm the large electric polarization CaBiO3 predicted in this work. For ZnBiO3 and MgBiO3, we have demonstrated that, up to large values of strain, the perovskite structure retains favorable ferroelectric and electronic (band gap) properties.

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Section: Cabio 3 311 Trigonal Non-perovskite Structurementioning

confidence: 89%

Section: Cabio 3 311 Trigonal Non-perovskite Structurementioning

confidence: 99%

See 1 more Smart Citation

A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

Rus,

Gonçalves

2023

Crystals

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“…[ 122 ] Figure 14I,J highlight the monolayers’ impressive light absorption and solar‐to‐hydrogen (STH) efficiency, surpassing previous ferroelectric photocatalysts. Moreover, DFT calculations reveal that strained CaBiO 3 retains high ferroelectric polarization, robust visible light absorption, and a small effective mass, [ 146 ] with a notable absorption peak at 2.2 eV.…”

Section: Ferroelectric Polar Photocatalystsmentioning

confidence: 99%

Polar materials for photocatalytic applications: A critical review

Liu,

Zhang,

Wang

et al. 2024

Interdisciplinary Materials

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The critical challenges of the energy crisis and environmental degradation promote innovative approaches for energy conversion. Semiconductor‐based photocatalytic technology, which transforms solar energy into chemical energy, emerges as a promising solution. However, the practical application of this technology faces several challenges, such as the rapid recombination of photogenerated electrons and holes, significantly limiting photocatalytic efficiency. In this review, we provide a detailed discussion, an insightful perspective, and a critical evaluation of recent advances, challenges, and opportunities in the field of photocatalysis using polar materials. We present a comprehensive examination of the photocatalytic mechanisms, activity, and diverse applications of photocatalysts based on polar materials. We also briefly discuss the engineering design of polar photocatalysis in experiments and its scalability in the industry. This review outlines future trends and potential breakthroughs in the photocatalytic field using polar materials, projecting their transformative impact on environmental chemistry and energy engineering.

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Decoration of Ag/Bi nanoparticles over brown TiO2-x/AgBiO3 nanocomposites: QDs-sized photocatalysts for impressive mitigation of water pollutants

Salmanzadeh-Jamadi,

Habibi-Yangjeh,

Khataee

2024

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Theoretical study on the stability, ferroelectricity and photocatalytic properties of CaBiO₃

Abstract: CaBiO3 under tensile strain can maintain high ferroelectric polarization strength and strong visible light absorption ability, further promoting photocatalytic hydrogen production.

Cited by 3 publications

References 35 publications

A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

Polar materials for photocatalytic applications: A critical review

Decoration of Ag/Bi nanoparticles over brown TiO2-x/AgBiO3 nanocomposites: QDs-sized photocatalysts for impressive mitigation of water pollutants

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Theoretical study on the stability, ferroelectricity and photocatalytic properties of CaBiO3

Abstract: CaBiO3 under tensile strain can maintain high ferroelectric polarization strength and strong visible light absorption ability, further promoting photocatalytic hydrogen production.

Cited by 3 publications

References 35 publications

A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization

Polar materials for photocatalytic applications: A critical review

Decoration of Ag/Bi nanoparticles over brown TiO2-x/AgBiO3 nanocomposites: QDs-sized photocatalysts for impressive mitigation of water pollutants

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Theoretical study on the stability, ferroelectricity and photocatalytic properties of CaBiO₃