The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A<sub>2</sub>BX<sub>6</sub>

Boubchir, Mohamed; Boubchir, Rachid; Aourag, H.

doi:10.1142/s1756973721500049

Cited by 3 publications

(1 citation statement)

References 52 publications

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“…The structural stability of studied DPs is confirmed from computed values given in table 1. The octahedral factor or ionic ratio μ = r Hf /r I , where r Hf and r I are the ionic radii of Hf and I ions are [53]. These values of octahedral factor are also presented in table 1.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

Study of optoelectronic and thermoelectric properties of double perovskites X₂HfI₆ (X = Ga, In, Tl) for renewable energy

et al. 2023

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The double perovskites (DPs) are outstanding materials for renewable energy and other optoelectronic applications. Here in this paper, the thermoelectric and optical behavior of X2HfI6 (X = Ga, In, Tl) have been explained systematically by DFT. The structural stability has been certified using ionic radii in terms of tolerance factor, and dynamic stability has been confirmed by positive phonon dispersion frequencies in acoustic modes. The band structure findings show the direct band gaps for (Ga, In, Tl) based DPs. The optical properties have been investigated by dispersion, absorption, refection, and related other optical characteristics. The absorption bands are existing in ultraviolet region and shifted to higher energy (blue shift). The reflection and optical loss of light are noted less than 0.3 which increases their potential for optoelectronic devices. The high Seebeck coefficient and electrical conductivity along with ultralow lattice thermal conductivity confirm the high figure of merit at and below the room temperature.

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Section: Structural and Electronic Propertiesmentioning

confidence: 99%

Study of optoelectronic and thermoelectric properties of double perovskites X₂HfI₆ (X = Ga, In, Tl) for renewable energy

et al. 2023

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Unsupervised Learning

Sandfeld

2023

The Materials Research Society Series

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The Principal Component Analysis as a tool for predicting the mechanical properties of Perovskites and Inverse Perovskites

Boubchir

Aourag

2022

Chemical Physics Letters

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The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A₂BX₆

Cited by 3 publications

References 52 publications

Study of optoelectronic and thermoelectric properties of double perovskites X₂HfI₆ (X = Ga, In, Tl) for renewable energy

Study of optoelectronic and thermoelectric properties of double perovskites X₂HfI₆ (X = Ga, In, Tl) for renewable energy

Unsupervised Learning

The Principal Component Analysis as a tool for predicting the mechanical properties of Perovskites and Inverse Perovskites

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The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A2BX6

Cited by 3 publications

References 52 publications

Study of optoelectronic and thermoelectric properties of double perovskites X2HfI6 (X = Ga, In, Tl) for renewable energy

Study of optoelectronic and thermoelectric properties of double perovskites X2HfI6 (X = Ga, In, Tl) for renewable energy

Unsupervised Learning

The Principal Component Analysis as a tool for predicting the mechanical properties of Perovskites and Inverse Perovskites

Contact Info

Product

Resources

About

The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A₂BX₆

Study of optoelectronic and thermoelectric properties of double perovskites X₂HfI₆ (X = Ga, In, Tl) for renewable energy

Study of optoelectronic and thermoelectric properties of double perovskites X₂HfI₆ (X = Ga, In, Tl) for renewable energy