A DFT investigation of lead-free TlSnX<sub>3</sub> (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Pingak, Redi Kristian; Bouhmaidi, Soukaina; Harbi, Amine; Setti, Larbi; Nitti, Fidelis; Moutaabbid, M.; Johannes, Albert Z.; Hauwali, Nikodemus U. J.; Ndii, Meksianis Z.

doi:10.1039/d3ra06685a

Cited by 32 publications

(4 citation statements)

References 89 publications

(122 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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.

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: 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.

View full text Add to dashboard Cite

show abstract

“…The static value of dielectric constant varies inversely to the band gap values thereby zero frequency values of dielectric constants are higher for AgBeF 3 which have lower band gap in comparison to its counterpart. This finding is also consistent variation exchange and correlation functional and it is in good agreement with previous studies [20,[67][68][69][70][71]. For the case of PBEsol, the real part of dielectric constant shows approximately constant value in visible, infrared and ultraviolet energy range upto 7 eV for both AgBeF 3 and AgCaF 3 .…”

Section: Optical Propertiessupporting

confidence: 92%

A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals

Munir,

Afaq,

Gassoumi

et al. 2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

First principles calculations have been performed using full potential linearized augmented plane wave, FP‐LAPW, within Wien2k to elucidate structural, elastic, mechanical, phonon, electronic and optical properties of lead free halide perovskites . The energy volume curve fitting is used to examine structural stability. For structural optimization and mechanical properties, we employed Perdew–Burke–Ernzerhof generalized gradient approximation and PBEsol, revised for solids, exchange and correlation functional. The optimized lattice constant of and is 3.631 and 4.349Å. The elastic constant , and are computed to extract different mechanical parameters like Poisson's ratio, Pugh's ratio, bulk modulus, shear modulus, Young's modulus, anisotropic ratio, Cauchy pressure and shear constant. The mechanical parameters exhibit greater structural, mechanical and dynamical stability of than . The electronic and optical properties are calculated by using TB‐mBJ and SCAN potentials in addition to PBEsol. The electronic band gap of and is 4.71 and 6.01 eV with TB‐mBJ and both perovskites are indirect band gap materials. The optical response of these perovskites against wide range of incident electromagnetic radiation is assessed by calculating absorption, reflection, optical conductivity, dielectric constant, energy loss function and refraction. Strong absorption, high optical conductivity and low reflectivity indicates that and are promising materials for photovoltaic applications.

show abstract

“…As seen from table 2, the calculated Poisson's ratio for CsInZrCl 6 , CsInZrI 6 and CsInZrBr 6 are 0.24, 0.21 and 0.245, respectively, which confirms the brittle nature of these materials. The brittle and ductile nature of a material can also be predicted from its Cauchy's pressure (C'): a negative C' value indicates brittle behavior while a positive one represents ductile nature of the material [27][28][29]. The Cauchy's pressure can be directly calculated using the elastic constants, i.e.…”

Section: Elastic 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.

View full text Add to dashboard Cite

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.

show abstract

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Abstract: DFT was employed to computationally investigate the potential application of novel lead-free perovskites TlSnX3 (X = Cl, Br, or I) in photovoltaic and thermoelectric devices.

Cited by 32 publications

References 89 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

A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals

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

Contact Info

Product

Resources

About

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Abstract: DFT was employed to computationally investigate the potential application of novel lead-free perovskites TlSnX3 (X = Cl, Br, or I) in photovoltaic and thermoelectric devices.

Cited by 32 publications

References 89 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

A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals

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

Contact Info

Product

Resources

About

A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

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