Theoretical investigation of Rb2AuBiX6 (X=Br, cl, F) double perovskite for thermoelectric and optoelectronic applications

Assiouan, Kamal; Marjaoui, Adil; EL Khamkhami, Jamal; Zanouni, Mohamed; Ziani, Hanan; Bouchrit, Abir; Achahbar, Abdelfattah

doi:10.1016/j.jpcs.2024.111890

Cited by 8 publications

(1 citation statement)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Since then, numerous studies have predicted the potential applications of various halide double perovskites in optoelectronic applications. Some of the most recent investigations include a study on some key properties of K 2 CuBiX 6 [4], Rb 2 AuBiX 6 [5], Cs 2 RbSbX 6 [6], and CsInSbAgX 6 [7], where X = F, Cl, Br or I, as well as A 2 ScCuCl 6 (A = K, Rb, and Cs) [8].…”

Section: Introductionmentioning

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.

View full text Add to dashboard Cite

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).

show abstract

Section: Introductionmentioning

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.

View full text Add to dashboard Cite

show abstract

Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory

Ayyaz,

Murtaza,

Bakkour

et al. 2024

J Inorg Organomet Polym

View full text Add to dashboard Cite

The Lead-free Double Perovskites K2LiTlX6 (X = Cl, Br, I) as an Emerging Aspirant for Solar Cells and Thermoelectric Energy Applications

Mustafa,

Alkhaldi,

Saba

et al. 2024

J Inorg Organomet Polym

View full text Add to dashboard Cite

Theoretical investigation of Rb2AuBiX6 (X=Br, cl, F) double perovskite for thermoelectric and optoelectronic applications

Cited by 8 publications

References 38 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

Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory

The Lead-free Double Perovskites K2LiTlX6 (X = Cl, Br, I) as an Emerging Aspirant for Solar Cells and Thermoelectric Energy Applications

Contact Info

Product

Resources

About

Theoretical investigation of Rb2AuBiX6 (X=Br, cl, F) double perovskite for thermoelectric and optoelectronic applications

Cited by 8 publications

References 38 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

Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory

The Lead-free Double Perovskites K2LiTlX6 (X = Cl, Br, I) as an Emerging Aspirant for Solar Cells and Thermoelectric Energy Applications

Contact Info

Product

Resources

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