Raman scattering spectra of bismuthene: A first-principles prediction

Pei, Huan; Wei, Yong; Guo, Xia; Wang, Baina

doi:10.1016/j.ijleo.2018.10.217

Cited by 4 publications

(5 citation statements)

References 29 publications

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“…For the ab values larger than 3, the frequency approaches near zero. These results also are in agreement with the frequency of 0.24 GHz obtained by (Pei et al ., 2019) through DFT calculations and Raman spectroscopy.…”

Section: Finite Element (Fe) Resultssupporting

confidence: 93%

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Aghdasi,

Yousefi,

Ansari

2023

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PurposeIn this paper, based on the density functional theory (DFT) and finite element method (FEM), the elastic, buckling and vibrational behaviors of the monolayer bismuthene are studied.Design/methodology/approachThe computed elastic properties based on DFT are used to develop a finite element (FE) model for the monolayer bismuthene in which the Bi-Bi bonds are simulated by beam elements. Furthermore, mass elements are used to model the Bi atoms. The developed FE model is used to compute Young's modulus of monolayer bismuthene. The model is then used to evaluate the buckling force and fundamental natural frequency of the monolayer bismuthene with different geometrical parameters.FindingsComparing the results of the FEM and DFT, it is shown that the proposed model can predict Young's modulus of the monolayer bismuthene with an acceptable accuracy. It is also shown that the influence of the vertical side length on the fundamental natural frequency of the monolayer bismuthene is not significant. However, vibrational characteristics of the bismuthene are significantly affected by the horizontal side length.Originality/valueDFT and FEM are used to study the elastic, vibrational and buckling properties of the monolayer bismuthene. The developed model can be used to predict Young's modulus of the monolayer bismuthene accurately. Effect of the vertical side length on the fundamental natural frequency is negligible. However, vibrational characteristics are significantly affected by the horizontal side length.

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Section: Finite Element (Fe) Resultssupporting

confidence: 93%

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Aghdasi,

Yousefi,

Ansari

2023

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“…These shifts are also assigned to the 2D structure and to a layer number effect. [ 32 ] There is an additional band at 306.0 cm –1 , which does not belong to bismuthene or bismuth metal, and indicates that the bismuthene is partially oxidized. Since optical microscopy shows a change of color of the sample upon Raman spectroscopy measurement, part of this oxidation must occur during the laser irradiation (Figure S4b inset, Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

2D Bismuthene as a Functional Interlayer between BiVO₄ and NiFeOOH for Enhanced Oxygen‐Evolution Photoanodes

Cui

Dabóczi

Regue

et al. 2022

Adv Funct Materials

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BiVO 4 has attracted wide attention for oxygen-evolution photoanodes in water-splitting photoelectrochemical devices. However, its performance is hampered by electron-hole recombination at surface states. Herein, partially oxidized two-dimensional (2D) bismuthene is developed as an effective, stable, functional interlayer between BiVO 4 and the archetypal NiFeOOH co-catalyst. Comprehensive (photo)electrochemical and surface photovoltage characterizations show that NiFeOOH can effectively increase the lifetime of photogenerated holes by passivating hole trap states of BiVO 4 ; however, it is limited in influencing electron trap states related to oxygen vacancies (V O ). Loading bismuthene on BiVO 4 photoanodes increases the density of V O that are beneficial for the oxygen evolution reaction via the formation of oxy/hydroxyl-based water oxidation intermediates at the surface. Moreover, bismuthene increases interfacial band bending and fills the V O -related electron traps, leading to more efficient charge extraction. With the synergistic interaction of bismuthene and NiFeOOH on BiVO 4 , this composite photoanode achieves a 5.8-fold increase in photocurrent compared to bare BiVO 4 reaching a stable 3.4 (±0.2) mA cm -2 at a low bias of +0.8 V RHE or 4.7(±0.2) mA cm -2 at +1.23 V RHE . The use of 2D bismuthene as functional interlayer provides a new strategy to enhance the performance of photoanodes.

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“…The fundamental light–matter interaction in nanomaterials can also be characterized and understood by Raman scattering. [ 144,145,157,221,222 ] It can be seen from theoretical calculations that 2D Bi nanosheets have a redshift with the decrease of Bi thickness ( Figure a), [ 223 ] similar to that of black phosphorus nanosheets, [ 224 ] tellurene, [ 225,226 ] and antimonene, [ 10,227 ] which can be attributed to the fact that the interaction between layers greatly affects the out‐of‐plane atomic motions (≈150 cm −1 ). The Raman intensity of in‐plane mode (≈120 cm −1 ) increases with the thickness, similar to the G peak of graphene in the Raman spectra.…”

Section: Properties and Applications Of Bi Nanostructuresmentioning

confidence: 97%

“…The peak around ≈30 cm −1 of bi‐ or trilayer corresponds to the shear mode, relative motion between layers in the xy plane. [ 223 ] In addition, experimentally, our group found that both bulk Bi and Bi QDs synthesized by an LPE method, [ 34 ] have two predominant resonance peaks at ≈68.85 and 95.25 cm −1 (Figure 12b), which are corresponding to the E g and A 1g vibration modes, [ 230 ] respectively. The Bi QDs have an increased value of peak intensity ratio of A 1g /E g compared with that of bulk Bi, [ 19 ] which is mainly attributed to the reduced thickness of Bi QDs.…”

Section: Properties and Applications Of Bi Nanostructuresmentioning

confidence: 99%

See 1 more Smart Citation

Emerging Mono‐Elemental Bismuth Nanostructures: Controlled Synthesis and Their Versatile Applications

Huang

Zhu

Wang

et al. 2020

Adv Funct Materials

139

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Bismuth (Bi), as a nontoxic and inexpensive diamagnetic heavy metal, has recently been utilized for the preparation of a variety of nanomaterials, such as nanoparticles, nanowires, nanotubes, nanosheets, etc., with a tunable bandgap, unique structure, excellent physicochemical properties, and compositional features for versatile properties, such as near‐infrared absorbance, high X‐ray attenuation coefficient, excellent photothermal conversion efficiency, and a long circulation half‐life. These features have endowed mono‐elemental Bi nanomaterials with desirable performances for electronics/optoelectronics, energy storage and conversion, catalysis, nonlinear photonics, sensors, biomedical applications, etc. This review summarizes the controlled synthesis of mono‐elemental Bi nanomaterials with different shapes and sizes, highlights the state‐of‐the‐art progress of the desired applications of mono‐elemental Bi nanomaterials, and presents some personal insights on the challenges and future opportunities in this research area. It is hoped that the controllable manipulation techniques of Bi nanomaterials, along with their unique properties, can shed light on the next‐generation devices based on Bi nanostructures and Bi‐related nanomaterials.

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Raman scattering spectra of bismuthene: A first-principles prediction

Cited by 4 publications

References 29 publications

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

2D Bismuthene as a Functional Interlayer between BiVO₄ and NiFeOOH for Enhanced Oxygen‐Evolution Photoanodes

Emerging Mono‐Elemental Bismuth Nanostructures: Controlled Synthesis and Their Versatile Applications

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Raman scattering spectra of bismuthene: A first-principles prediction

Cited by 4 publications

References 29 publications

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

2D Bismuthene as a Functional Interlayer between BiVO4 and NiFeOOH for Enhanced Oxygen‐Evolution Photoanodes

Emerging Mono‐Elemental Bismuth Nanostructures: Controlled Synthesis and Their Versatile Applications

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2D Bismuthene as a Functional Interlayer between BiVO₄ and NiFeOOH for Enhanced Oxygen‐Evolution Photoanodes