Computational evaluation of novel barium zinc chalcogenides Ba<sub>2</sub>ZnCh<sub>3</sub> (Ch = S, Se, Te) for advanced optoelectronic applications

Khan, Muhammad Salman; Gul, Banat; Guenez, Wafa; Khan, Gulzar

doi:10.1039/d2cp03711d

Cited by 4 publications

(5 citation statements)

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“…The R(0) values increase slightly from Na to Cs ions. In the visible range, the halide perovskites (HP) materials present less reflectivity (13%), which is highly suitable for photovoltaic and optoelectronic applications [69].…”

Section: Optical Propertiesmentioning

confidence: 99%

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

Agouri,

Ouhenou,

Waqdim

et al. 2024

EPL

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Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. Here, several physicalproperties (stability, photovoltaic, and thermoelectric) of inorganic halide perovskites XZnI3(X =Na; K; Rb; Cs) are predicted using the density functional theory (DFT) within the Wien2k code.The optimization of structural parameters have been calculated using PBE-GGA approach. Thetolerance factor, Born criteria, phonon dispersion, and negative formation energy show the formation and stability of these studied materials in the ideal cubic structure. Additionally, the modified Becke-Johnson method is applied for optoelectronic and transport properties. All compounds exhibit the nature of indirect band gap semiconductors with better absorption in the visible and ultraviolet regions ($>10^5 cm^{1}$). The transport properties present high electrical conductivity, large Seebeck coefficient, and good (PF, ZT) factors for all these materials. Finally, all these properties of inorganic halide perovskites open up new possibilities for efficient applications in thermoelectric and solar cells.

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Section: Optical Propertiesmentioning

confidence: 99%

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

Agouri,

Ouhenou,

Waqdim

et al. 2024

EPL

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“…We also investigated the linear response of the system to an external electromagnetic field using a frequency-dependent complex dielectric function. We add a transition from the occupied to the unoccupied orbital states in the first Brillouin zone (FBZ) using the following method to get the inter-band contributions to the imaginary component: 35,36 …”

Section: Computational Detailsmentioning

confidence: 99%

“…The letter ‘ ω ’ stands for the incident light's frequency, while the letter “ k ” stands for the wave vector of the electrons participating in the transition. We determine the real component, ε 1 ( ω ), of the dielectric function using the Kramers–Kronig relation: 35,36 …”

Section: Computational Detailsmentioning

confidence: 99%

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A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Gul¹,

Khan²,

Ahmad³

et al. 2023

Mater. Adv.

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“…We can also intentionally induce these defects in crystalline materials to tune their properties. Many classes of materials have been proposed and studied in literature under the influence of point defects on their electronic [22], optical [23], and transport properties have been studied. These materials include heusler alloys [24][25][26][27], clathrates, skutterudites and two-dimensional chalcogenide materials.…”

Section: Introductionmentioning

confidence: 99%

Defect-induced modifications in electronic and thermoelectric properties of pentagonal PdX₂ (X = Se, S) monolayers

Sharma,

Nag,

Kumar

et al. 2024

Electron. Struct.

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The point defects induced in crystalline solids during the growth process unintentionally or doped intentionally after the growth process significantly modify their properties. The intentionally controlled doping of point defects in crystalline solids has been widely used to tune their properties. In this paper, we investigate the effect of vacancy and substitutional point defects on the electronic and thermoelectric properties of pentagonal PdX 2 (X= Se, S) monolayers using the density functional theory (DFT) and semi-classical Boltzmann transport theory. We find that the point defects in pentagonal PdX 2 (X= Se, S) monolayers modify their electronic structures. The contributions of d orbitals of Pd atoms and p orbitals of Se/S atoms are significantly affected due to the presence of point defects in the lattice. The defect states are appeared within the band gap region which effectively reduces the band gap of the monolayer. These defect states could be helpful in tuning the electrical and optical properties of the monolayer. The transport calculations show that the presence of thepoint defects in the lattice reduces the thermoelectric performance of PdX 2 monolayers. Both the Seebeck coefficient and electrical conductivity show deteriorated behaviour under the influence of point defects in the lattice. Thus, the influence of these defects must becarefully taken into account while fabricating these materials for practical applications.

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Computational evaluation of novel barium zinc chalcogenides Ba₂ZnCh₃ (Ch = S, Se, Te) for advanced optoelectronic applications

Abstract: Due to their outstanding optoelectronic characteristics, ternary chalcogenides are an attractive choice for absorbers of visible light. Here, a novel family of ternary chalcogenides, Ba2ZnY3 (Y = S, Se, Te),...

Cited by 4 publications

References 51 publications

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Defect-induced modifications in electronic and thermoelectric properties of pentagonal PdX₂ (X = Se, S) monolayers

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Computational evaluation of novel barium zinc chalcogenides Ba2ZnCh3 (Ch = S, Se, Te) for advanced optoelectronic applications

Abstract: Due to their outstanding optoelectronic characteristics, ternary chalcogenides are an attractive choice for absorbers of visible light. Here, a novel family of ternary chalcogenides, Ba2ZnY3 (Y = S, Se, Te),...

Cited by 4 publications

References 51 publications

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Defect-induced modifications in electronic and thermoelectric properties of pentagonal PdX2 (X = Se, S) monolayers

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Computational evaluation of novel barium zinc chalcogenides Ba₂ZnCh₃ (Ch = S, Se, Te) for advanced optoelectronic applications

Defect-induced modifications in electronic and thermoelectric properties of pentagonal PdX₂ (X = Se, S) monolayers