Optoelectronic and transport properties of new perovskites CsInTiX6 (X = Br, I and Cl) for thermoelectric and photovoltaic applications

Harbi, A.; Moutaabbid, M.

doi:10.1016/j.poly.2023.116316

Cited by 14 publications

(9 citation statements)

References 29 publications

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“…18 This also corresponds with similar trends reported for a wide range of ABX 3 perovskites 35–41 and double perovskites. 42–49…”

Section: Resultsmentioning

confidence: 99%

“…18 This also corresponds with similar trends reported for a wide range of ABX 3 perovskites [35][36][37][38][39][40][41] and double perovskites. [42][43][44][45][46][47][48][49] Another important parameter is the formation energy of these compounds, which is closely related to their chemical stability. The formation energy values for the compounds are presented in Table 1.…”

Section: Structural Propertiesmentioning

confidence: 99%

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A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Pingak,

Bouhmaidi,

Harbi

et al. 2023

RSC Adv.

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“…18 This also corresponds with similar trends reported for a wide range of ABX 3 perovskites 35–41 and double perovskites. 42–49…”

Section: Resultsmentioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Pingak,

Bouhmaidi,

Harbi

et al. 2023

RSC Adv.

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

Section: Thermoelectric Propertiesmentioning

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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“…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 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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Optoelectronic and transport properties of new perovskites CsInTiX6 (X = Br, I and Cl) for thermoelectric and photovoltaic applications

Cited by 14 publications

References 29 publications

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

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

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

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Optoelectronic and transport properties of new perovskites CsInTiX6 (X = Br, I and Cl) for thermoelectric and photovoltaic applications

Cited by 14 publications

References 29 publications

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

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

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

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A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

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

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