Tunable Type-II 
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Zhang, Jihua; Deng, Mingsen; Yan, Yongtie; Xiao, Tiejun; Ren, Wei; Zhang, Peihong

doi:10.1103/physrevapplied.11.044052

Cited by 25 publications

(17 citation statements)

References 73 publications

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“…It is a significant factor affecting photocatalytic activity . The frequency-dependent absorption coefficients − of the W 2 O 4 -Zn 8 W 10 O 36 and Zn 2 O 4 -Zn 8 W 6 O 28 terminations can be obtained from the frequency-dependent complex dielectric function where ε 1 (ω) and ε 2 (ω) are the real and imaginary parts of the dielectric function, respectively, and ω is the phonon energy. The imaginary part ε 2 (ω) of the dielectric function ε(ω) is calculated using the standard formulation where V is the cell volume, ℏω is the energy of the incident photon, p is the momentum operator, | n k > denotes the electronic state k in band n , and f n k is the Fermi occupation function.…”

Section: Resultsmentioning

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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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%

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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“…After the discovery of the well-known graphene, [1] a large number of two-dimensional (2D) monolayers (MLs) have been fabricated and studied, including silicene, [2,3] h-BN, [4] transition metal sulfides, [5][6][7][8][9][10] phosphorene, [11][12][13][14][15] MXene, [16,17] borophene, [18][19][20][21][22][23] stanene, [24] antimonene, [25] g-C3N4, [26,27] ferromagnets, [28,29] chromium trihalides CrX3, [30][31][32][33] and other graphene-like MLs. [34][35][36][37] Each type of these 2D materials possesses unique properties in mechanics, thermodynamics, optics, electrics, and magnetism.…”

Section: Introductionmentioning

confidence: 99%

Multifunctional Lateral Transition‐Metal Disulfides Heterojunctions

Hou

Wang

et al. 2020

Adv Funct Materials

101

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The intrinsic spin-dependent transport properties of two types of lateral VS2|MoS2 heterojunctions are systematically investigated using first-principles calculations, and their various nanodevices with novel properties are designed. The lateral VS2|MoS2 heterojunction diodes show a perfect rectifying effect and are promising for the applications of Schottky diodes. A large spin-polarization ratio is observed for the A-type device and pure spin-mediated current is then realized. The gate voltage significantly tunes the current and rectification ratio of their field-effect transistors (FETs). In addition, they all have sensitive photoresponse to blue light, and could be used as photodetector and photovoltaic device. Moreover, they generate the effective thermally-driven current when a temperature gratitude appears between the two terminals, suggesting them as potential thermoelectric materials.Hence, the lateral VS2|MoS2 heterojunctions show a multifunctional nature and have various potential applications in spintronics, optoelectronics, and spin caloritronics.

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“…Since the successful preparation of graphene [1], lots of 2D monolayers (MLs) have been predicted, and many of them have been synthesized. Typical 2D MLs such as h-BN [2], silicene [3,4], phosphorene [5][6][7][8], borophene [9][10][11][12], transition metal sulfides [13][14][15][16], MXene [17,18], stanine [19], antimonene [20], g-C 3 N 4 [21,22], and ferromagnets (e.g., CrX 3 , Fe 3 GeTe 2 , and GdAg 2 ) [23][24][25][26][27][28], have been extensively explored. The versatile properties of these 2D materials are promising for diverse applications such as superconductors, spintronic or topotronic films, and electrodes in lithium-sulfur batteries.…”

Section: Introductionmentioning

confidence: 99%

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

Hou

Gong

et al. 2020

Phys. Rev. B

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Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy (ARPES) of surface systems for direct comparison with experimental data. Our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems. *

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Tunable Type-II BiVO4/g - C

Cited by 25 publications

References 73 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

Multifunctional Lateral Transition‐Metal Disulfides Heterojunctions

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

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Tunable Type-II BiVO4/g - C

Cited by 25 publications

References 73 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

Multifunctional Lateral Transition‐Metal Disulfides Heterojunctions

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

Contact Info

Product

Resources

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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