First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst

Islam, Mohammad Jahidul; Kumer, Ajoy

doi:10.1007/s42452-020-2058-z

Cited by 15 publications

(6 citation statements)

References 20 publications

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“…The lattice parameters value are a=6.124 Å, b=6.359 Å, c=9.788 Å and angels between them as α=90.000° A°, β=91.764 A°, γ=90.000 A°. The monoclinic AgSbO3 crystal and the space group is Hermanna Mauguin Pc [14], monoclinic crystal system, point group m, hall p2 ̅ yc, and density of 8.24 g/cm 3 are shown in Figure 1a, and the Fe doped optimized structure is accounted in Figure 1a and 1b.…”

Section: Optimized Structurementioning

confidence: 99%

Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach

et al. 2020

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Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag2BiO3 via Generalized Gradient Approximation (GGA) based on the Perdew-Burke-Ernzerhof (PBE0). The band gap was found to be 0.490 eV which is supported for good semiconductor. The density of state and partial density of state were simulated for evaluating the nature of 5s, 4d for Ag, 6s, 4f, 5d, 6p for Bi and 2s, 2p for oxygen atom for Ag2BiO3 orbital travelling from the maximum valance band to minimum conduction band to explain the transition of electron due to hybridization. The optical properties including, absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated which can account for the superior absorption of the visible light. The key point of this research study was to determine the activity on electronics structure and optical properties for Fe doped by 12%. Regarding the band gap and optical properties, Ag2Bi0.88Fe0.12O3 can give more conductivity compared with that than of the Ag2BiO3, showing as a superconductor. Electronic structure Band gap Density of states Optical properties

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Section: Optimized Structurementioning

confidence: 99%

Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach

et al. 2020

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“…Additionally, its process has several advantages, including quick processing, a simple reaction system, recyclable materials, self-regenerated, nonconsumption of oxygen, and producing a high level of UV or visible light absorption [14]. Photocatalytic semiconductors, as well as other optoelectronic devices [15,16], are employed in the degradation process for many industrial dyes and antibiotics from pharmaceutical and other industries [17][18][19][20][21] because photocatalysis manipulated a variety of fundamental features, including maximum photocatalytic efciency, a large surface area, light harvesting, reusable, and facilitates the charge carrier separation or enhances the surface reaction of material [22][23][24][25][26]. Te method of photocatalysis produces the electron-hole pair due to induced phot-generation, which leads to the production of superoxide free radicals, and by reacting with oxygen, water molecules, and organic pollutants, causes OH, a free radical.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study

Islam

Sohag

Chakma

et al. 2023

Advances in Condensed Matter Physics

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The stannite structured ZnAg2SnS4 was developed from its parent composition ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands for photocatalytic effect on organic and waste water treatment have been increasing around the globe. First and foremost, the geometry optimization was performed by density functional theory (DFT) of the generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE)-ballpark figured as the successful candidate for computational screening containing heavy metal complexes. The structural geometry parameters were determined along with the electronic band structure, density of state (DOS), partial density of state (PDOS), Mulliken charge population, elastic constant, and optical characteristics. When the Ge (ZnAg2GeS4) atom has been swapped out by a Sn (ZnAg2SnS4) atom, the changes in band gap is noticeable, which rises from 0.94 eV to 1.15 eV with the same geometry and surface area. But, after 7% Fe doping, it has decreased to 0.32 eV. The PDOS demonstrates that the production of hydrogen for photocatalytic influence on wastewater treatment is dependent on the Fe atom's ability to induce and boost the electron density in both the conduction band and the valence band. The study of the elastic constant and mechanical constant revealed that these crystals are extremely stable in any environment. The dielectric constant and optical absorptions illustrate the superior evidence for photocatalytic activity. To sum up, it could be said that after doping of Fe, the elastic constant and mechanical constant show all universal anisotropic index crystals and ZnAg2Sn0.93Fe0.07S4 can absorb a variety of UV radiation, which raises the possibility that it could function as a photocatalyst.

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“…In this case, the recycling or reuse of water is one alternative way to save and maintaining the sustainability of our environment where the photocatalyst and photocatalysis is the top most choosing avenue for researcher for its multifarious effects and facilities. Beginning with, a photocatalyst can be used for the purification of wastewater containing organic pollutants own to an advanced green and sustainable oxidation process [4], low cost, easy to handling, high stability and relatively low toxicity [5,6,7,8,9,10]. To say more about its advantages, its reaction system is not high complex, short processing time, reusable and recyclable, non consumption of oxygen, and self regenerated and high level of UV or sun light absorption.…”

Section: Introductionmentioning

confidence: 99%

Developing the amazing photocatalyst of ZnAg2GeSe4, ZnAg2Ge0.93Fe0.07Se4 and ZnAg2Ge0.86Fe0.14Se4 through the computational explorations by four DFT functionals

Kumer

Chakma

2021

Heliyon

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For developing the stannite type quarterly crystal photocatalyst, the electronic structure and optical properties of ZnAg 2 GeSe 4 , ZnAg 2 Ge 0.93 Fe 0.07 Se 4 and ZnAg 2 Ge 0.86 Fe 0.14 Se 4 were calculated and compared with the parent stannite type quarterly crystal, ZnAg 2 GeS 4 . First of all, the four functionals, such as GGA with PBE, GGA with RPBE, GGA with WC and LDA with CA-PZ functionals were used for primary screening of electronic band structure and structural geometry for ZnAg 2 GeS 4 while the band gap was in 0.93, 0.97, 0.77 and 0.67 eV, respectively. It must be mentioned that the experimental value of ZnAg 2 GeS 4 was 0.94 eV so that the GGA with PBE showed the overlapping value of band gap. The main focus of this paper is to evaluate the band structure of newly predicted the stannite type quarterly crystal, ZnAg 2 GeSe 4 using four methods replacing the Sulfur atom by Serium atom on ZnAg 2 GeS 4 . The band gap for four methods, such as GGA with PBE, GGA with RPBE, GGA with WC and LDA with CA-PZ functionals, were calculated in 0.84 eV, 0.92 eV, 0.68 eV and 0.58 eV. Afterward, Fe atom was doped by two portions, like 7% and 14%, to make the empirical formula, ZnAg 2 Ge 0.93 Fe 0.07 Se 4 and ZnAg 2 Ge 0.86 Fe 0.14 Se 4 . The numerical values of band gaps for ZnAg 2 Ge 0.93 Fe 0.07 Se 4 and ZnAg 2 Ge 0.86 Fe 0.14 Se 4 were 0.43 eV, 0.53 eV, 0.35 eV and 0.18 eV and 0.24 eV, 0.31 eV, 0.18 eV and 0.08 eV, respectively, using the four respected DFT methods. For their contributed orbitals of each atom on crystal, the density of state and the partial density of state for ZnAg 2 GeSe 4 , ZnAg 2 Ge 0.93 Fe 0.07 Se 4 and ZnAg 2 Ge 0.86 Fe 0.14 Se 4 crystals were simulated through the GGA with PBE method as standard regarding the calculation of band gap study comparison with experimental magnitude. For giving the further information about the nature in case of optical evidence, the six optical properties, such as absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated, and make a comparative study. In case of UV light absorption in lighten to optical parameters, the ZnAg 2 Ge 0.86 Fe 0.14 Se 4 can show the highest absorption up to convenience energy region as photocatalyst.

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First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst

Cited by 15 publications

References 20 publications

Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach

Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach

Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study

Developing the amazing photocatalyst of ZnAg2GeSe4, ZnAg2Ge0.93Fe0.07Se4 and ZnAg2Ge0.86Fe0.14Se4 through the computational explorations by four DFT functionals

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