Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

Hemidi, Dj.; Seddik, T.; Benmessabih, T.; Batouche, M.; Ouerghui, W.; Abdallah, H. Ben; Surucu, G.; Ahmad, Sohail

doi:10.1007/s00339-023-07034-w

Cited by 10 publications

(1 citation statement)

References 53 publications

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“…Hence, it can be inferred that RbKGeCl 6 has greater resistance to external compression, tension, and deformation compared to RbKGeBr 6 . This finding is consistent with observation reported for a wide range of perovskites as reported in [62][63][64][65][66][67], where Cl-containing perovskites were consistently observed to exhibit a larger value of mechanical moduli compared to their Br-containing counterparts. As a result, it is expected that RbKGeCl 6 is more durable mechanically and exhibits better mechanical performance in practical applications in devices compared to RbKGeBr 6 perovskite.…”

Section: Elastic and Mechanical Propertiessupporting

confidence: 92%

Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Pingak,

Harbi,

Moutaabbid

et al. 2024

Phys. Scr.

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The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl6 and RbKGeBr6, encompassing the elastic, structural, mechanical, optoelectronic, and thermoelectric properties. The Density Functional Theory (DFT) was employed to perform the calculation of the properties, facilitating the evaluation of their potential applications in optoelectronic and thermoelectric devices. The DFT calculation was conducted using the Quantum Espresso package alongside the thermo_pw tool and the BoltzTraP codes. The results revealed that the two proposed compounds possess both chemical and mechanical stability with optimized lattice constants recorded at 10.14 Ȧ and 10.72 Ȧ for RbKGeCl6 and RbKGeBr6, respectively. The evaluation of the elastic properties of the materials suggested reasonably high mechanical moduli of the materials. Based on the calculated electronic properties, the materials are classified as direct gap semiconductors, with energy gap values of 2.11 eV for RbKGeCl6 and 0.80 eV for RbKGeBr6 using the GGA-PBE functional. Furthermore, the use of the SCAN approximation yields more reliable energy gap of 2.51 eV and 1.08 eV for the respective compounds. The materials exhibited a high absorption coefficient and a significantly low reflectivity within the visible-ultraviolet energy spectrum. These findings strongly suggest the promising properties of the materials under study for optoelectronic applications. Furthermore, the calculated thermoelectric properties of the materials, particularly the figure of merit, revealed the materials’ potential use as thermoelectric materials. The calculated figure of merit values of RbKGeCl6 and RbKGeBr6 were found to range from 0.73 to 0.75, respectively, between 300 K and 800 K. Despite being lower, these values are comparable to those of some well-established materials including SiGe alloys (0.95), Bi2Te3 (≈0.90), and PbTe (≈0.80).

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Section: Elastic and Mechanical Propertiessupporting

confidence: 92%

Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Pingak,

Harbi,

Moutaabbid

et al. 2024

Phys. Scr.

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DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba3TiRu2O9 and Ba3ZrRu2O9

Zada,

Ali,

Mehmood

2024

J Inorg Organomet Polym

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Predicting Optoelectronic, Transport and 3D-Elastic Properties of RbKTiX6 (X = Cl, Br, I) Perovskites for Energy Applications

Harbi,

Pingak,

Moutaabbid

2024

J Inorg Organomet Polym

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Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

Cited by 10 publications

References 53 publications

Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba3TiRu2O9 and Ba3ZrRu2O9

Predicting Optoelectronic, Transport and 3D-Elastic Properties of RbKTiX6 (X = Cl, Br, I) Perovskites for Energy Applications

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Is Rb2PtX6 (X = Cl, Br, and I) a promising Pb-free vacancy-ordered double perovskites for photoelectrochemical water splitting applications?

Cited by 10 publications

References 53 publications

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba3TiRu2O9 and Ba3ZrRu2O9

Predicting Optoelectronic, Transport and 3D-Elastic Properties of RbKTiX6 (X = Cl, Br, I) Perovskites for Energy Applications

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About

Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study