Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn)

Hosen, Asif; Islam, Md. Rasidul; Badhan, Shahriar Haque

doi:10.1016/j.heliyon.2024.e27581

Cited by 16 publications

(2 citation statements)

References 104 publications

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“…This observation aligns with previous reports in the literature indicating that Br-containing perovskites generally exhibit larger lattice parameters compared to their Cl-containing counterparts [24][25][26][27][28][29]. The same is also true for other perovskite compounds where the A and B cations are replaced with larger-sized cations [30][31][32][33][34].…”

Section: Resultssupporting

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: Resultssupporting

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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“…However, this value can be lowered by I doping since it has been shown that mixing Cl-based perovskites with Br or I led to a reduction in the band gap energy [47][48][49]. In addition, the band gap of the material can also be tuned by a number of approaches including chemical modification through anion exchange reactions [50], biaxial strain [51], structural templating [52], and hydrostatic pressure [53][54][55][56][57][58][59][60] CsInZrBr 6 , and CsInZrI 6 , with significantly higher contributions than the other states. X-p orbitals (X = Cl, Br, I) are the second largest contributors of orbitals in this region, followed by In-d and finally by Cs-d states.…”

Section: Electronic and Bands Structures Propertiesmentioning

confidence: 99%

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Harbi,

Pingak,

Moutaabbid

2024

Phys. Scr.

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Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, the structural, electrical, elastic, optical and thermoelectric properties of new perovskites CsInZrX6 (I, Cl and Br) were explored by density-functional theory (DFT). The results indicated that the computed lattice parameters agree really well with the current experimental and theoretical results. Moreover, the band structure profile strongly suggests that the compounds exhibit a semiconducting nature with a direct band gap. The analysis of their optical properties reveals that the perovskites possess a low reflectivity (below 23%) and a high optical absorption coefficient (106 cm-1). This is also supported by the evaluation of their calculated elastic constants and their related parameters in cubic structure which show that these compounds are brittle, mechanically stable and possess covalent bonds. On the other hand, in addition to exhibiting outstanding optoelectronic and mechanical characteristics, CsInZrCl6 also possesses dynamical stability, making it a promising candidate for application in various optoelectronic devices except for solar cells due to its relatively large bandgap. Furthermore, the BoltzTraP software was used to compute the materials’ thermoelectric properties, with the computed values of the figure of merit (ZT) for CsInZrBr6, CsInZrCl6 and CsInZrI6 being 0.76, 0.73 and 0.725, respectively. This is also a strong indication that these materials are potential for thermoelectric applications.

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Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure

Ullah,

Tighezza

et al. 2024

J Inorg Organomet Polym

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Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn)

Cited by 16 publications

References 104 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

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure

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Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn)

Cited by 16 publications

References 104 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

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric applications

Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure

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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

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications