Structural stability, electronic structures and enhanced photocatalytic properties of BiF3 nanowires: A first-principles study

Xie, Zhi; Wei, Bin; Wang, Zhongchang

doi:10.1016/j.ceramint.2018.02.189

Cited by 5 publications

(3 citation statements)

References 55 publications

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“…Differing from 3D FAPbI 3 , the band structure of 1D FAI QWs and PbI-QWs both exhibit bands with the Fermi level crossing the conduction band minimum (CBM) of ∼0.03 eV. This is can be compensated via large unit cell or the hydrogen passivate dangling bonds. , This Fermi level crossing-band effects have also been observed in BiF 3 . Experimentally, the hexagonal phase FAPbI 3 is an indirect bandgap semiconductor with a nonperovskite type structure, which is not suitable for photovoltaic and light-emitting applications. ,, Moreover, as the 1D structure of FAPbI 3 QWs includes two octahedra in diameter, the electronic structures and properties will be significantly different from the MAPbI 3 QWs (500 nm) that can be achieved experimentally .…”

Section: Resultsmentioning

confidence: 99%

“…64,65 This Fermi level crossing-band effects have also been observed in BiF 3 . 66 Experimentally, the hexagonal phase FAPbI 3 is an indirect bandgap semiconductor with a nonperovskite type structure, which is not suitable for photovoltaic and light-emitting applications. 23,33,47 Moreover, as the 1D structure of FAPbI 3 QWs includes two octahedra in diameter, the electronic structures and properties will be significantly different from the MAPbI 3 QWs (500 nm) that can be achieved experimentally.…”

Section: ■ Methodsmentioning

confidence: 99%

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Tailoring the Dimension of Halide Perovskites Enables Quantum Wires with Enhanced Visible Light Absorption

et al. 2020

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Dimensional engineering of organic–inorganic halide perovskite has been showing a promising application in solar cells, photodetectors, and light-emitting diodes (LED). New insights into modeling of one-dimensional halide perovskite is reported from first-principles calculation methods. One-dimensional hybrid perovskites quantum wires (QWs) are built based on the surface cleavage of FAPbI3. Geometric relaxation shows that the edge-sharing octahedral lead iodine chains are surrounded by the organic cations FA to form a regular assembly of core–shell quantum wires. Analysis of band structure shows a direct band gap character of FAPbI3 quantum wires. The cohesive energy of FAI-terminated perovskite QWs (FAI-QWs) is −4.81 eV while the cohesive energy of PbI-terminated perovskite QWs (PbI-QWs) is −4.05 eV. FAI-QWs exhibit a distortion of [PbI6] octahedra and an adjacent 45° rotation of CH(NH2)2 + ions at the corner of QWs crystal lattice, while FAI-QWs exhibit a < 5° counterclockwise rotation of Pb–I bonds. The strong hybridization among Pb, I, N, and C clarifies the formation mechanism of quantum wire reconstruction, charge redistribution, and electron–hole excitation. Analysis of optical properties shows that enhanced absorption in the visible light region is obtained for the hybrid perovskites quantum wires, implying the promising application in solar cells and light emitters.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Methodsmentioning

confidence: 99%

Tailoring the Dimension of Halide Perovskites Enables Quantum Wires with Enhanced Visible Light Absorption

et al. 2020

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“…Bismuth-containing crystals (such as bismuth, bismuth trifluoride, bismuth oxyfluoride, and so on) have shown promising applications in the fields of fluoride shuttle batteries, photocatalysis, quantum electronics, and luminescent materials, due to their low cost, convenient use, and easy preparation. [27][28][29][30][31][32][33][34][35] Currently, mono-or few-layered bismuth-containing (Bi-containing) nanosheets are mainly prepared by conventional top-down approaches (such as mechanical exfoliation bulk Bi-containing crystals) or bottom-up approaches (such as physical vapor deposition (PVD)). [33,34,[36][37][38][39][40][41][42][43] However, the preparation of Bi-containing crystal with a 2D structure at ambient conditions is a great challenge.…”

Section: Influence Of Graphene Oxide Surface On the Synthesis And Str...mentioning

confidence: 99%

Influence of Graphene Oxide Surface on the Synthesis and Structure of BiO_xF_y at Ambient Conditions

Zhan

Lei

Zhang

2022

Adv Materials Inter

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Due to its rich functional groups and large specific surface area, graphene oxide (GO) will inevitably interact with the surrounding medium in practical applications. Although it has been found that this surface interaction of GO affects the crystallization process, it is still unclear whether it affects chemical reactions and reaction kinetics. Here, by studying the synthesis of BiOxFy crystals on the surface of GO under environmental conditions, it is shown that the surface interaction of GO affects the reaction process by changing the microenvironment. When the source ratio of F to Bi is 1, the morphology and structure of BiOxFy crystals synthesized on the surface of GO are significantly different from those obtained in the solution without GO. Moreover, the morphology, structure, and even chemical composition of the crystals formed on the surface of GO will change with the change of the element ratio of F/Bi. And a new bismuth‐containing crystal can be formed on the GO nanosheets when the F/Bi ratio is less than 0.6 in the reaction solution. This research not only explains the effect of GO surface dynamic interaction on crystal synthesis, but also provides new ideas for the design and synthesis of new 2D materials.

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Microwave-assisted synthesis and characterization of BiOI/BiF3 p–n heterojunctions and its enhanced photocatalytic properties

She

et al. 2020

J Mater Sci: Mater Electron

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Structural stability, electronic structures and enhanced photocatalytic properties of BiF3 nanowires: A first-principles study

Cited by 5 publications

References 55 publications

Tailoring the Dimension of Halide Perovskites Enables Quantum Wires with Enhanced Visible Light Absorption

Tailoring the Dimension of Halide Perovskites Enables Quantum Wires with Enhanced Visible Light Absorption

Influence of Graphene Oxide Surface on the Synthesis and Structure of BiO_xF_y at Ambient Conditions

Microwave-assisted synthesis and characterization of BiOI/BiF3 p–n heterojunctions and its enhanced photocatalytic properties

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Structural stability, electronic structures and enhanced photocatalytic properties of BiF3 nanowires: A first-principles study

Cited by 5 publications

References 55 publications

Tailoring the Dimension of Halide Perovskites Enables Quantum Wires with Enhanced Visible Light Absorption

Tailoring the Dimension of Halide Perovskites Enables Quantum Wires with Enhanced Visible Light Absorption

Influence of Graphene Oxide Surface on the Synthesis and Structure of BiOxFy at Ambient Conditions

Microwave-assisted synthesis and characterization of BiOI/BiF3 p–n heterojunctions and its enhanced photocatalytic properties

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Influence of Graphene Oxide Surface on the Synthesis and Structure of BiO_xF_y at Ambient Conditions