Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study

Zahedi, Ehsan

doi:10.1016/j.spmi.2014.12.036

Cited by 34 publications

(23 citation statements)

References 42 publications

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“…In previous researches, it has been reported that for Bi2Fe4O9 the calculated band gap using GGA-PBE method is close to experimental values ~1.91-2.13 eV 12,14,26,33 and is narrower than Bi2Al4O9 and Bi2Ga4O9. As can be seen from proportional to the mobility of photo-generated carriers 35 . Consequently, a low effective mass promotes the migration and suppresses the recombination of carriers.…”

Section: Resultsmentioning

confidence: 99%

“…However, it should be mentioned that production of electron-hole pairs in a direct band gap semiconductor is easy but in the indirect band gap semiconductors electron must interacts with photon to gain energy, and with lattice vibration (phonon) to gain or lose momentum. On the other hand recombination of photo-generated carriers is much more efficient for direct than for indirect band gap semiconductors 35 . Light sensitivity of Bi2Al4O9 and Bi2Ga4O9 can be described by optical properties.…”

Section: Resultsmentioning

confidence: 99%

“…The imaginary part of dielectric function can be calculated from direct numerical evaluations of the momentum matrix elements of the electric dipole operator between the occupied and unoccupied wave functions 35,41 :…”

Section: Resultsmentioning

confidence: 99%

“…The summation of the equation is applied over all states from the occupied and empty bands, with their wave functions obtained in a numerical form after optimization of the crystal structure. The real part of the dielectric function can be obtained from the imaginary part by using the Kramers-Krönig dispersion relation 35,42 :…”

Section: Resultsmentioning

confidence: 99%

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First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi₂M₄O₉ (M = Al³⁺, Ga³⁺)

Zahedi

Xiao

Shayestefar³

2016

Inorg. Chem.

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The structure, electronic band structure, density of state, projected wave function, and optical properties of mullite-type orthorhombic Bi2M4O9 (M = Al(3+), Ga(3+)) crystals have been studied by applying density functional theory based on the Vanderbilt ultrasoft pseudopotential in the frame of the generalized gradient approximation as an exchange-correlation function. Satisfactory agreement between experimental and theoretical results indicates that the used method and conditions are suitable. M-O bonds in tetrahedral MO4 environments are stronger and more covalent with respect to octahedral MO6; also Bi-O bonds in both studied structures are almost ionic in nature. The photocatalytic activity of Bi2Al4O9 and Bi2Ga4O9 is enhanced due to unequal values of Mulliken charges on the O atoms in MO4, MO6, and BiO6E groups. Bi2Al4O9 and Bi2Ga4O9 are direct and indirect band gap semiconductors with band gaps of 2.71 and 2.86 eV, respectively. Higher photocatalytic activity of Bi2Al4O9 is inferable from the lower effective masses of photogenerated carriers around the conduction band minimum and valence band maximum, in comparison with Bi2Ga4O9. The presence of M and O orbitals in the valence and conduction bands reveals that symmetry breaking in the MO4 and MO6 units has an important role in separating charges and increasing photocatalytic activity. Photocatalytic activities of Bi2Al4O9 and Bi2Ga4O9 for decomposition of organic pollutants and generation of hydrogen from water splitting are confirmed from band edge potentials.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi₂M₄O₉ (M = Al³⁺, Ga³⁺)

Zahedi

Xiao

Shayestefar³

2016

Inorg. Chem.

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“…where ω is the light frequency [47]. The calculated 1 ε ω ( ) and 2 ε ω ( ) for AgInS 2 based on B3LYP approach are presented in Fig.…”

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Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

Liu

Hua

2015

Materials Science in Semiconductor Processing

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Theoretical Investigation of Structural, Electronic and Optical Properties of Cs₃MoO₄(HCO₃) with NLO Active Functional Units

Hu,

Huang,

Zhu

et al. 2024

Eur J Inorg Chem

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Employing functional building units with microscopic second‐order NLO response has been proposed to explore high performance NLO materials. Herein, structural, electronic and optical properties of non‐centrosymmetric molybdenyl carbonate Cs3MoO4(HCO3) with NLO active functional units have been examined based on density functional theory. Theoretical results are consistent with experimentally mentioned data, confirming the reliable method. Detailed geometric structure, electronic attributes, linear optical properties, and nonlinear optical properties of Cs3MoO4(HCO3) are provided. Analysis of structures, compositions of bands and plots of charge density suggest that asymmetric functional building units [MoO4] and [HCO3] exhibit varying degrees of second‐order Jahn−Teller distortions, and therefore have a significant impact on the electronic structure and optical properties of Cs3MoO4(HCO3). Maximum absolute value of SHG coefficients at 1064 nm is 0.671 pm/V for d15, which is nearly twice as much as that of KDP. Further researches are needed in future to validate and enhance optical anisotropy characteristic of Cs3MoO4(HCO3) for satisfying the phase matching conditions. Analysis results indicate that microscopic origins of SHG response in Cs3MoO4(HCO3) are complicated，such as geometric environment, induced polar asymmetric functional building units, and electronic properties. Continuous research on structure‐property relationship of NLO materials is needed for exploring more competitive NLO materials.

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Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study

Cited by 34 publications

References 42 publications

First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi₂M₄O₉ (M = Al³⁺, Ga³⁺)

First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi₂M₄O₉ (M = Al³⁺, Ga³⁺)

Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

Theoretical Investigation of Structural, Electronic and Optical Properties of Cs₃MoO₄(HCO₃) with NLO Active Functional Units

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Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study

Cited by 34 publications

References 42 publications

First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi2M4O9 (M = Al3+, Ga3+)

First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi2M4O9 (M = Al3+, Ga3+)

Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

Theoretical Investigation of Structural, Electronic and Optical Properties of Cs3MoO4(HCO3) with NLO Active Functional Units

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First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi₂M₄O₉ (M = Al³⁺, Ga³⁺)

First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi₂M₄O₉ (M = Al³⁺, Ga³⁺)

Theoretical Investigation of Structural, Electronic and Optical Properties of Cs₃MoO₄(HCO₃) with NLO Active Functional Units