Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

Lakhdar, Benahmedi; Anissa, Besbes; Radouan, Djelti; Al Bouzieh, Najwa; Amrane, Noureddine

doi:10.1007/s11082-023-06045-4

Cited by 15 publications

(1 citation statement)

References 76 publications

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“…Similar trend was also observed for their vacancy ordered counterparts K 2 GeCl 6 and K 2 GeBr 6 [11] as well as Rb 2 GeCl 6 and Rb 2 GeBr 6 [13], where it was demonstrated that the anion substitution tunes the electronic band gap of the compounds. The progressive increase or decrease in the band gap energy as one of the cations of anions is substituted by an isoelectronic atom is characteristic feature observed across a wide range of perovskites [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56]. This implies that cation and anion substitution is an effective way to tune the electronic properties of materials, which is very important to realize specific application in optoelectronic devices.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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: Electronic Propertiesmentioning

confidence: 99%

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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Numerical Analysis of High‐Efficiency Chalcogenide Perovskite Solar Cells (InBiSe₃/GaBiSe₃): Study of Single and Bilayer Configurations

Benahmedi,

Besbes,

Djelti

et al. 2024

Physica Status Solidi (a)

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Chalcogenide perovskites are emerging as a promising alternative to hybrid halide perovskites for optoelectronic applications, owing to their excellent light absorption and chemical stability. This study investigates the performance of single‐ and dual‐absorber solar cell devices using InBiSe3 and GaBiSe3 as absorber materials, simulated using the solar cell capacitance simulator in one dimension software. The devices employ WS2 as the electron transport layer and CuO as the hole transport layer. For single‐absorber devices, GaBiSe3 achieve a power conversion efficiency (PCE) of 26.58%, with a VOC of 0.94 V, a fill factor (FF) of 86.82%, and a short‐circuit current density (JSC) of 32.52 mA cm−2. InBiSe3 performs slightly lower, with a PCE of 21.44%, VOC of 1.25 V, FF of 87.83%, and JSC of 19.49 mA cm−2. The bilayer configuration, incorporating InBiSe3 as the top layer and GaBiSe3 as the bottom layer, shows the highest efficiency of 30%, with a VOC of 1.06 V, JSC of 32.78 mA cm−2, and FF of 85.97%. The study also examines the effects of temperature, shunt resistance, and series resistance on the device performance, as well as the influence of absorber layer thickness, defect density, and back contact variations.

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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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Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

Cited by 15 publications

References 76 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

Numerical Analysis of High‐Efficiency Chalcogenide Perovskite Solar Cells (InBiSe₃/GaBiSe₃): Study of Single and Bilayer Configurations

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

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Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

Cited by 15 publications

References 76 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

Numerical Analysis of High‐Efficiency Chalcogenide Perovskite Solar Cells (InBiSe3/GaBiSe3): Study of Single and Bilayer Configurations

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

Numerical Analysis of High‐Efficiency Chalcogenide Perovskite Solar Cells (InBiSe₃/GaBiSe₃): Study of Single and Bilayer Configurations