First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Al‐Qaisi, Samah; P., D.; Haq, Bakhtiar Ul; Ahmed, Rashid; Vu, Tuan V.; Khuili, M.; Tahir, Sohail Afzal; Alhashim, Hala H.

doi:10.1016/j.matchemphys.2020.123945

Cited by 74 publications

(24 citation statements)

References 70 publications

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“…The electronic BS is used to determine the various types of materials such as insulators, metals, semiconductors, and semimetals 31 . mBJ potential was used to compute the BS and DOS of Sr 2 XNbO 6 (X = La, Lu).…”

Section: Resultsmentioning

confidence: 99%

“…The electronic BS is used to determine the various types of materials such as insulators, metals, semiconductors, and semimetals. 31 mBJ potential was used to compute the BS and DOS of Sr 2 XNbO 6 (X = La, Lu). The measured values of E g for Sr 2 LaNbO 6 and Sr 2 LuNbO 6 are 4.02 and 3.7 eV (see Figure 3), respectively and both compounds exhibit semiconductor behavior with direct E g at Γ symmetry.…”

Section: Electronic Characteristicsmentioning

confidence: 99%

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Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Hanif

Aldaghfag

Aziz

et al. 2022

Intl J of Energy Research

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Summary The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides (DPOs) have been examined by density functional theory (DFT). Structural, elastic, electronic, thermoelectric (TE), and optical characteristics are computed by utilizing the full‐potential linearized augmented plane wave method (FP‐LAPW). It is probed that Sr2LaNbO6 and Sr2LuNbO6 are semiconductors with direct band gap (Eg) of 4.02 and 3.7 eV, respectively at theΓ symmetry points. To ensure the structure's stability, the Goldschmidt tolerance factor (τ) and the enthalpy of formation energy (∆E) are determined. Shear modulus (G), poisson's ratio (χ), elastic coefficient (Cij), anisotropy (A), bulk moduli (B), young's modulus (Y), and pughratio (B/G) are computed. Furthermore, thermoelectric (TE) features such as seebeck coefficient (S), figure of merit (ZT), electrical conductivity (σ), power factor (PF), and thermal conductivity (K) are determined by using BoltzTrap code. The estimated values of ZT reveal that Sr2LuNbO6 is a more promising material for TE applications. Optical characteristics such as absorption coefficient α(ω), dielectric constant ε(ω), optical conductivity σ(ω), refractive index n(ω), and reflectivity R(ω) are also calculated. Computation indicated that Sr2XNbO6 (X = La, Lu) are promising materials for TE and optoelectronics applications in the UV region.

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Section: Resultsmentioning

confidence: 99%

Section: Electronic Characteristicsmentioning

confidence: 99%

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Hanif

Aldaghfag

Aziz

et al. 2022

Intl J of Energy Research

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“…Here, a , b , c , and d are related to the number of atoms of Sr, M = (Ca, Mg), W, and O in a unit cell, respectively, and E total is the overall formation energy of compounds. [ 19 ] The negative formation energies show the stability of Sr 2 MgWO 6 and Sr 2 CaWO 6 . Furthermore, the nonmagnetic states are stable (see Figure 1 a,c) for both compounds.…”

Section: Resultsmentioning

confidence: 99%

“…The R (ω) value for mentioned materials is observed to be very low from zero to bandgap value of energy, which revealed that studied materials are transparent in the specific range of electromagnetic radiations and useful for constructing lenses. [ 19 ] The R (ω) of Sr 2 MWO 6 (M = Ca, Mg) represents the same features of Sr 2 XNbO 6 (X = La, Lu). [ 9 ]

R false(ω false) = 6extrue| \frac{n^{'} - 1}{n^{'} + 1} 6extrue| = \frac{{(n - 1)}^{2} + k^{2}}{{(n + 1)}^{2} + k^{2}}

In the Sr 2 MWO 6 (M = Mg, Ca) compound, n (ω) and k (ω) are optical parameters that evaluate light absorption and transparency, correspondingly.…”

Section: Resultsmentioning

confidence: 99%

“…The wave function was enhanced in the plane–wave basis set in the interstitial space by setting R MT × K max = 7, where R MT denotes the greatest K ‐vector value assumed in the reciprocal space and K max refers to the maximum K ‐vector value considered in the reciprocal space. [ 19,20 ] R MT values for Sr, W, and O are 2.5, 1.87, and 1.66 (a.u.) while 2.5 and 1.87 (a.u.)…”

Section: Computational Methodologymentioning

confidence: 99%

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Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Aziz

Arshad

Aldaghfag

et al. 2022

Physica Status Solidi (b)

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Herein, the physical properties of Sr2MWO6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2CaWO6 and Sr2MgWO6 are direct bandgap (Eg) compounds with Eg of 4.4 and 4.3 eV, respectively. The stability of Sr2MWO6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor (τ) and formation energy (ΔH). The optical features such as dielectric constants (ε1, ε2), optical conductivity σ(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), and reflectivity R(ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit (ZT) for Sr2CaWO6 and Sr2MgWO6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr2MWO6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications.

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First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs ₂ Tl(As/Sb)I ₆

Ghosh

2022

Intl J of Energy Research

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Summary In this article, we have systematically investigated the structural, electronic, optical, and thermoelectric properties of Cs2Tl(As/Sb)I6. The obtained negative formation energy along without the presence of imaginary phonon frequency confirmed the thermodynamic stability of Cs2Tl(As/Sb)I6. In addition, the new mBJ approach showed the direct band gap value of 1.10 and 1.33 eV for Cs2TlAsI6 and Cs2TlSbI6, respectively. Furthermore, the dispersed direct band nature of Cs2Tl(As/Sb)I6 leads to their outshining optical properties such as higher‐order (105 cm−1) absorption coefficient, appreciable optical conductivity, and low reflectivity. Moreover, the higher figure of merit values of Cs2Tl(As/Sb)I6 are resulted from their ultra‐low thermal conductivity and high electrical conductivity. Thus, Cs2Tl(As/Sb)I6 are predicted to be potential photovoltaic and thermoelectric materials.

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First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Cited by 74 publications

References 70 publications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs ₂ Tl(As/Sb)I ₆

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First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Cited by 74 publications

References 70 publications

Theoretical investigation of physical properties of Sr 2 XNbO 6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Theoretical investigation of physical properties of Sr 2 XNbO 6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Physical Properties of Sr2MWO6 (M=Ca, Mg) for Renewable Energy Applications

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs 2 Tl(As/Sb)I 6

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Resources

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Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs ₂ Tl(As/Sb)I ₆