Thermodynamic stability and electronic structure properties of the Bi2WO6 (0 0 1) surface: First principle calculation

Wu, Yue; Zhang, Jihua; Long, Bingwei; Zhang, Hong

doi:10.1016/j.apsusc.2021.149053

Cited by 18 publications

(21 citation statements)

References 77 publications

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“…Similar behavior has been observed in the previous reports. 18 , 34 Moreover, regarding Zn 2 -Zn 8 W 6 O 24 termination, the surface states consist of 4s/3d orbitals of Zn atoms, 5d orbitals of W atoms, and 2p orbitals of O atoms ( Figure 8 b), originating from the three top and the three bottom layers ( Figure S1a ). A more accurate investigation of the electronic properties may be carried out with a study of charge density for this occupied surface state.…”

Section: Resultsmentioning

confidence: 99%

“…This requires the calculation of the surface Gibbs free energy Ω i of the various surface terminations. 68 Details of the Ω i calculations are summarized in ref 18 and the Supporting Information . The variation of oxygen atom chemical potential Δμ O with temperature and oxygen pressure p O 2 can be taken from experimental data 31 (for details, see ref ( 18 ) and the Supporting Information ).…”

Section: Methodsmentioning

confidence: 99%

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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory

Zhang

Long

et al. 2021

ACS Omega

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Zinc tungstate (ZnWO 4 ) is an outstanding photocatalyst for water splitting and organic contaminant degradation under visible light irradiation. Surface termination stabilities are significant for understanding the photochemical oxidation and reactions on the ZnWO 4 surface. Based on density functional theory, we calculated the thermodynamic stability of possible surface terminations for ZnWO 4 (100). The surface stability phase diagrams show that the Zn 2 O 4 -Zn 8 W 6 O 28 , W 2 O 4 -Zn 8 W 10 O 36 , and Zn 2 -Zn 8 W 6 O 24 terminations of ZnWO 4 (100) can be stabilized under certain thermodynamic equilibrium conditions. The electronic structures for these three possible stability surface terminations are calculated based on the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional to give dependable theoretical band gap values. It is found that the surface states of W 2 O 4 -Zn 8 W 10 O 36 termination are in the band gap, which shows a delocalized performance. The calculated absorption coefficients of W 2 O 4 -Zn 8 W 10 O 36 termination show stronger absorption than bulk ZnWO 4 in the visible-light region. The band edge calculation shows that the valence band maximum and conduction band minimum of the W 2 O 4 -Zn 8 W 10 O 36 termination can fulfill the hydrogen evolution reaction and oxygen evolution reaction requirements at the same time. Furthermore, work functions are extraordinarily distinct for various surface terminations. This result suggests that the ZnWO 4 -based direct Z-scheme heterostructure can be controlled by obtaining the thermodynamically preferred surface termination under suitable conditions. Our results can predict ZnWO 4 (100) surface structures and properties under the entire range of accessible environmental conditions.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory

Zhang

Long

et al. 2021

ACS Omega

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“…The oxygen gas can be considered as an ideal gas. Based on the ideal gas model, oxygen chemical potentials can be expressed as 26,40,43…”

Section: Thermodynamic Stabilitymentioning

confidence: 99%

“…The symmetric models concerning the slabs' central layer deal with polar surfaces' polarity issues. 26 Aer geometry optimization, eight possible surface termination structures of ZnWO 4 (010) are shown in Fig. 2.…”

Section: Introductionmentioning

confidence: 99%

The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations

Zhang

Long

et al. 2021

RSC Adv.

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“…16 However, the direct band gap has also been obtained in recent ndings using HSE06. 17,18 Moreover, the band gap and the nature of the gap strongly depend on the structural parameters, which might be a reason for the different nature of gap in the literature. Lastly, the strong excitonic contribution points to a less efficient photocatalytic material; however, a better understanding of the role of semicore states in GW and SOC in this material can pave the way for the selection of a more suitable tuning mechanism to enhance the photocatalytic activity of the material.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on the electronic and optical properties of Bi₂WO₆

et al. 2021

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Thermodynamic stability and electronic structure properties of the Bi2WO6 (0 0 1) surface: First principle calculation

Cited by 18 publications

References 77 publications

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory

The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations

First-principles study on the electronic and optical properties of Bi₂WO₆

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Thermodynamic stability and electronic structure properties of the Bi2WO6 (0 0 1) surface: First principle calculation

Cited by 18 publications

References 77 publications

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO4(100) Surface as Predicted by Screened Hybrid Density Functional Theory

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO4(100) Surface as Predicted by Screened Hybrid Density Functional Theory

The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

First-principles study on the electronic and optical properties of Bi2WO6

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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory

The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations

First-principles study on the electronic and optical properties of Bi₂WO₆