Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications

Harbi, A.; Aziz, Asma; Moutaabbid, M.

doi:10.1016/j.inoche.2023.110842

Cited by 20 publications

(5 citation statements)

References 41 publications

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“…The materials demonstrate high thermal conductivity in the order of 10 13 Wm −1 K −1 s −1 , with maximum values of 0.77 ´10 13 Wm −1 K −1 s −1 for InSnCl 3 , 0.8 ´10 13 Wm −1 K −1 s −1 for InSnBr 3 and 0.77 ´10 13 Wm −1 K −1 s −1 for InSnI 3 . These high thermal conductivity values are consistent with the predicted values for various perovskites such as CsGeX 3 [18], Cs 2 InAgX 6 (X = Cl, Br, I) [83], AGeF 3 (A = K,Rb,Fr) [15], and CsRbTeX 6 (X = I, Br and Cl) [57].…”

Section: Thermoelectric Propertiessupporting

confidence: 87%

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Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Pingak,

Harbi,

Moutaabbid

et al. 2023

Mater. Res. Express

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This study aims to explore for the first time the mechanical, electronic, optical and thermoelectric properties of cubic lead-free perovskites InSnBr3 and InSnI3 to investigate their potential applications in solar cell devices. Additionally, the previously examined InSnCl3 perovskite is also included. The properties of the perovskites were determined using first-principles calculation based on the well-known Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA) functional implemented in the Quantum Espresso package. One of the most important findings was that the bandgaps of the compounds decrease and undergo an indirect-to-direct bandgap transition when Cl is replaced by Br and I. This indicates that InSnBr3 and InSnI3 perovskites are more suitable for solar cell applications. The bandgap energies for InSnCl3, InSnBr3, and InSnI3 perovskites are 0.59 eV (R→X), 0.44 eV (R→R), and 0.24 eV (R→R), respectively. The improved band gaps using the HSE06 functional are 2.35 eV, 2.13 eV, and 2.01 eV for the respective perovskites. The materials were found to possess chemical, mechanical, and thermodynamic stability as well as ductile behaviour. Furthermore, the materials exhibit remarkable optical properties, including high absorption coefficients and relatively small reflectivity. The calculated thermoelectric properties indicated high electrical conductivity and reasonable figure of merit values, making them promising candidates for the application in thermoelectric devices.

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Section: Thermoelectric Propertiessupporting

confidence: 87%

“…Table 1 also indicates that the replacement of Cl by Br and I anions leads to an increase in the optimized lattice parameters. This can be attributed to the larger ionic radii of the anions, which is generally true for many halide perovskite compounds [54][55][56][57][58][59][60][61][62][63][64][65][66].…”

Section: Structural Propertiesmentioning

confidence: 99%

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Pingak,

Harbi,

Moutaabbid

et al. 2023

Mater. Res. Express

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“…This type of response of κ e / κ L is common in semiconductors. 57,58 However, in general, low values of κ e + κ L result in high ZT .…”

Section: Resultsmentioning

confidence: 99%

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ali,

Alothman,

Mushab

et al. 2024

Phys. Chem. Chem. Phys.

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“…By calculating the figure of merit (ZT), it is possible to determine the efficiency (ZT) of any thermoelectric material. The ZT value of a good thermoelectric material is generally higher than one [105][106][107][108]. Figure 11(d) visualizes the variation in the dimensionless figure of merit (ZT) of the perovskites when the temperature changes.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Harbi,

Pingak,

Moutaabbid

2024

Phys. Scr.

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Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, the structural, electrical, elastic, optical and thermoelectric properties of new perovskites CsInZrX6 (I, Cl and Br) were explored by density-functional theory (DFT). The results indicated that the computed lattice parameters agree really well with the current experimental and theoretical results. Moreover, the band structure profile strongly suggests that the compounds exhibit a semiconducting nature with a direct band gap. The analysis of their optical properties reveals that the perovskites possess a low reflectivity (below 23%) and a high optical absorption coefficient (106 cm-1). This is also supported by the evaluation of their calculated elastic constants and their related parameters in cubic structure which show that these compounds are brittle, mechanically stable and possess covalent bonds. On the other hand, in addition to exhibiting outstanding optoelectronic and mechanical characteristics, CsInZrCl6 also possesses dynamical stability, making it a promising candidate for application in various optoelectronic devices except for solar cells due to its relatively large bandgap. Furthermore, the BoltzTraP software was used to compute the materials’ thermoelectric properties, with the computed values of the figure of merit (ZT) for CsInZrBr6, CsInZrCl6 and CsInZrI6 being 0.76, 0.73 and 0.725, respectively. This is also a strong indication that these materials are potential for thermoelectric applications.

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Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications

Cited by 20 publications

References 41 publications

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

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Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications

Cited by 20 publications

References 41 publications

Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A2NaIO6 (A = Ca, Sr) for renewable energy applications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric applications

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Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications