First-principle calculation of the electronic structure of α-Ag3VO4 using two different exchange correlation functionals

Peng, Chao; Liu, Yunfeng; Cui, Jun-Hao; Luo, Kun; Shen, Yi; Li, Xiaohui

doi:10.1016/j.matchemphys.2021.124307

Cited by 7 publications

(2 citation statements)

References 45 publications

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“…PBE underestimates the band gap compared to the experimental data, so we used SCAN to perform a new calculation of the band gap of the material. Although the band gap obtained from PBE calculations underestimates the band gap, the other results obtained from PBE calculations are reliable [29].…”

Section: Electronic Propertiesmentioning

confidence: 73%

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I)

Liu,

Fang,

Lin

et al. 2023

Molecules

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We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX3 demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The absorption spectrum reveals that the CsPbX3 material exhibits the highest UV light absorption, and as X changes (with the increase in atomic radius within the halogen group of elements), the light absorption undergoes a red shift, becoming stronger and enhancing light utilization. These properties underscore the material’s potential for application in microelectronic and optoelectronic device production. Moreover, they provide a theoretical reference for future investigations into CsPbX3 materials.

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Section: Electronic Propertiesmentioning

confidence: 73%

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I)

Liu,

Fang,

Lin

et al. 2023

Molecules

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“…[43] Although in the nonself-consistent calculation, the band gap estimated by the model is lower than the actual band gap, the calculation of the other properties is relatively accurate. [44] 3 | RESULTS AND DISCUSSION…”

Section: Calculation Methodsmentioning

confidence: 99%

Unusual aliovalent Cd doped γ‐Bi₂MoO₆ nanomaterial for efficient photocatalytic degradation of sulfamethoxazole and rhodamine B under visible light irradiation

Zhang,

Fang,

Ning

et al. 2023

Carbon Neutralization

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Due to γ‐Bi2MoO6 (BMO) has attracted considerable attention because of its unique layered perovskite structure and excellent electrical conductivity. However, the easy recombination of electron–hole pairs limits its practical application. To address this issue, we successfully prepared aliovalent Cd2+ doped BMO (Cd‐BMO) by using a simple hydrothermal method for the degradation of the sulfamethoxazole (SMZ) and Rhodamine B (RhB). The result found that the degradation efficiency of Cd‐BMO is significantly higher than that of BMO, despite an increase in the bandgap after the introduction of Cd2+. The superior degradation efficiency of 8% Cd‐BMO, with a smaller particle size and larger specific surface area, can be attributed to its fast charge separation efficiency, low charge transfer resistance, and low rate of electron–hole pair recombination. Repeated and ion spillover experiments prove that 8% Cd‐BMO shows good stability and environmental protection. Theoretical simulation demonstrates that Cd offers electrons to the BMO system due to the decreased binding energy of BMO. The 8% Cd‐BMO sample can provide a suitable electric band edge for generating dominant active radicals during degradation. This work not only provides a potential candidate of 8% Cd‐BMO for practical degradation but also sheds light on the design of superior photocatalysts.

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Experiment and DFT study on the photocatalytic properties of La-doped Bi2WO6 nanoplate-like materials

Ning

Zhang

Dai

et al. 2022

Applied Surface Science

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First-principle calculation of the electronic structure of α-Ag3VO4 using two different exchange correlation functionals

Cited by 7 publications

References 45 publications

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I)

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I)

Unusual aliovalent Cd doped γ‐Bi₂MoO₆ nanomaterial for efficient photocatalytic degradation of sulfamethoxazole and rhodamine B under visible light irradiation

Experiment and DFT study on the photocatalytic properties of La-doped Bi2WO6 nanoplate-like materials

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First-principle calculation of the electronic structure of α-Ag3VO4 using two different exchange correlation functionals

Cited by 7 publications

References 45 publications

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I)

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I)

Unusual aliovalent Cd doped γ‐Bi2MoO6 nanomaterial for efficient photocatalytic degradation of sulfamethoxazole and rhodamine B under visible light irradiation

Experiment and DFT study on the photocatalytic properties of La-doped Bi2WO6 nanoplate-like materials

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Product

Resources

About

Unusual aliovalent Cd doped γ‐Bi₂MoO₆ nanomaterial for efficient photocatalytic degradation of sulfamethoxazole and rhodamine B under visible light irradiation