A DFT investigation of Al2XS4 (X=Hg, Mg) for energy harvesting applications

Naseem, Mehwish; Aziz, Asma; Aldaghfag, Shatha A.; Misbah, None; Yaseen, Muhammad; Neffati, R.

doi:10.1016/j.jpcs.2022.110982

Cited by 12 publications

(3 citation statements)

References 47 publications

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“…Generally, the direct band profits from the effective utilization of sunlight because there is no need for carriers to relax during transition between the valence band and conduction band. As depicted in Figure , all the studied materials possess direct band structures because the valence band maximum (VBM) and conduction band minimum (CBM) are both located at the L point in the Brillouin zone . The band gaps are 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively, all belonging to narrow band gap semiconductors.…”

Section: Resultsmentioning

confidence: 99%

“…As depicted in Figure 2, all the studied materials possess direct band structures because the valence band maximum (VBM) and conduction band minimum (CBM) are both located at the L point in the Brillouin zone. 71 The band gaps are 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively, all belonging to narrow band gap semiconductors. Especially, the band gap of K 2 InCoF 6 is the closest to the recommended range of absorption layer in single junction solar cells (1.1 to 1.4 eV), 72 which is also suitable for light absorbers in energy storage applications.…”

Section: Mechanical Propertiesmentioning

confidence: 97%

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First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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Section: Resultsmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 97%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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“…Also, it is made up of various energy levels in which electrons are not allowed to exist. [49] Direct E g compounds are promising in optical devices as phonons generated in indirect-gap semiconductors make them poor emitters of light which ultimately cause heating of the devices. [50][51][52][53] The calculated direct E g for Cs 2 AgInCl 6 / Cs 2 NaInCl 6 are 2.52/5.24 eV, respectively at Γ symmetry points (see Figure 2a,b) by employing mBJ potential.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Arshad,

Aldaghfag,

Saleem

et al. 2023

Physica Status Solidi (b)

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Herein, the optoelectronic, structural, thermoelectric and elastic features of halide double perovskites (HDPs) Cs2XInCl6(X=Ag, Na) are examined by using full‐potential linearized augmented plane wave (FP‐LAPW) technique. The Generalized Gradient Approximation (GGA) and Tran‐Blaha modified Becke‐Johnson (TB‐mBJ) potential is employed to figure out the features of mentioned compounds. The computed values of direct band‐gaps (Eg) for Cs2AgInCl6 and Cs2NaInCl6 compounds are 2.52 and 5.24 eV, correspondingly. The stability of perovskites is confirmed in terms of formation energy ΔHf, tolerance factor (τ) and octahedral factor. Furthermore, optical properties analysis demonstrates that studied compound exhibit conductivity and absorptivity across a broad range of incident photon energy with minimum R(ω). Moreover, outcomes of elastic parameters display isotropic and ductile nature for both materials. Thermoelectric (TE) properties like thermal conductivity (k/τ), power factor (PF), electrical conductivity (σ/τ) and Seebeck coefficient (S) are also calculated by utilizing BoltzTrap code. Cs2NaInCl6 attained the maximum value of ZT (0.76) with PF of 0.42. Computed TE and optical parameters indicate that Cs2XInCl6(X=Ag, Na) are promising for usages in solar absorbing and energy conversion devices.This article is protected by copyright. All rights reserved.

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Theoretical investigation of the physical properties of spinel-type catalysts based on Scandium: CdSc2O4 and ZnSc2O4

Guermit,

Hocine,

Drief

et al. 2024

Opt Quant Electron

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Magnetic structural, electronic, thermodynamic, and optical properties of the ASc2O4 (A = Cd, Zn) spinel compounds are performed. The density functional theory with the full potential-linearized augmented plane wave method (FP-LAPW) is used in calculations. Our results show that, all compounds exhibit a nonmagnetic (NM) behavior. The electronic structures report the semi-conductor metallic behavior starts to appear in ZnSc2O4 and CdSc2O4 compounds. Direct band gap is detected for both substances at Γ-Γ with bandgap energy of 2.94 eV for CdSc2O4 and 2.98 eV for ZnSc2O4. Thermodynamic properties including Volume, heat capacity, coefficient of thermal expansion, and Debye temperature are investigated using the Debye quasi-harmonic model. The thermodynamic results show the stability of ASc2O4 (A=Zn, Cd) under the action of very high pressures and temperatures. Our analysis of optical parameters suggest them suitable candidates for optoelectronic devices particularly from visible to extreme violet region applications.

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A DFT investigation of Al2XS4 (X=Hg, Mg) for energy harvesting applications

Cited by 12 publications

References 47 publications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Theoretical investigation of the physical properties of spinel-type catalysts based on Scandium: CdSc2O4 and ZnSc2O4

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A DFT investigation of Al2XS4 (X=Hg, Mg) for energy harvesting applications

Cited by 12 publications

References 47 publications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Electronic, optical and thermoelectric properties of Cs2XInCl6 (X = Ag, Na) halide double perovskites

Theoretical investigation of the physical properties of spinel-type catalysts based on Scandium: CdSc2O4 and ZnSc2O4

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Product

Resources

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Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites