Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method

Mahmood, Q.; Ghrib, Taher; Rached, Amani; Laref, A.; Kamran, Muhammad Arshad

doi:10.1016/j.mssp.2020.105009

Cited by 121 publications

(44 citation statements)

References 45 publications

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“…In case of cubic symmetry, C 11 , C 12 and C 44 elastic constants are sufficient to explain whole mechanical behavior. Using these elastic constants the mechanical stability was examined using mechanical stability criteria (C 11 ‐C 12 > 0, C 44 > 0, C 11 + 2C 12 > 0 and C 12 < B o < C 11 ) proposed by Born 34 . The values of elastic constants of Rb 2 KGaBr 6 are smaller than Rb 2 NaGaBr 6 which shows Rb 2 KGaBr 6 is mechanically more stable than Rb 2 NaGaBr 6 .…”

Section: Resultsmentioning

confidence: 99%

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb ₂ XGaBr ₆ (XNa, K)

et al. 2021

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Double perovskite halides are potential materials for the production of renewable energy that could meet the global demands for resolving energy shortage issues. In this study, we systematically investigate the Rb 2 XGaBr 6 (X Na, K) double perovskites using the full-potential linearized augmented plane wave (FP-LAPW+lo) method of density functional theory. The thermodynamic as well as the structural stabilities of the studied materials have been confirmed from the calculated formation energy and Goldsmith tolerance factor (0.89 and 0.92). On the other hand, the calculated Pugh's ratio shows the ductile mechanical nature of the studied materials. The calculated electronic bandgaps of 2.2 eV/1.90 eV for Rb 2 Na/KGaBr 6 lies is in the visible region, which indicated the potential application of these materials in solar cells. The electronic properties of the two compounds are studied using the electronic density of states and the complex dielectric functions are used to evaluate optical properties. Our calculated results clearly indicate the optimum absorption of light in visible regions which depicts the potential of these materials for optoelectronic devices. The thermoelectric properties of the two Rb 2 XGaBr 6 (X Na, K) double perovskites are also studied in terms of thermal and electrical conductivity and the Seebeck coefficient. K E Y W O R D Sdensity functional theory, direct band gap double perovskite, figure of merit, mechanical characteristics, opto-electronic devices

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Section: Resultsmentioning

confidence: 99%

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb ₂ XGaBr ₆ (XNa, K)

et al. 2021

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“…A number of researchers carried investigations on materials in A 2 BX 6 group and reported them as excellent absorber to be used in solar cell applications. [4][5][6][7][8][9][10][11][12] Also materials of this group have been reported with excellent thermoelectric properties. [4][5][6][7] Among A 2 BX 6 defective perovskites, Rb/Cs 2 TeI 6 compounds have not been studies at experimental or theoretical level for solar cells and thermoelectric applications.…”

Section: Introductionmentioning

confidence: 99%

“…[4][5][6][7][8][9][10][11][12] Also materials of this group have been reported with excellent thermoelectric properties. [4][5][6][7] Among A 2 BX 6 defective perovskites, Rb/Cs 2 TeI 6 compounds have not been studies at experimental or theoretical level for solar cells and thermoelectric applications. Abriel 13 prepared Rb 2 TeI 6 and reported it with cubic A 2 BX 6 at 340 K. Sidey et al 14 reported lattice constant of Cs 2 TeI 6 as 11.700 Å from his experiment.…”

Section: Introductionmentioning

confidence: 99%

“…These materials are represented by A 2 BX 6 and termed as defective perovskites. A number of researchers carried investigations on materials in A 2 BX 6 group and reported them as excellent absorber to be used in solar cell applications 4‐12 . Also materials of this group have been reported with excellent thermoelectric properties 4‐7 .…”

Section: Introductionmentioning

confidence: 99%

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Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Ali¹,

Reshak

Murtaza

et al. 2021

Int J Energy Res

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Lead content in perovskite solar cells and other applications is toxic for human health and environment. Therefore, the search alternate materials are required of present era. In this article, we presented physical properties of Rb/Cs 2 TeI 6 defective perovskites for possible solar cell and thermoelectric applications. These compounds were found to be stable in perovskite structure. The band gaps were calculated in close contact to experiments. The optical properties were computed in term of dielectric function, refractive index and optical conductivity. These properties explored suitability of Rb/Cs 2 TeI 6 perovskites for solar cell applications. Also, the high figure of merit (0.687 for Rb 2 TeI 6 and 0.682 for Cs 2 TeI 6 at 1000 K) confirmed position of these compounds in family of efficient thermoelectric materials.

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“…Vacancy ordered double perovskites, were widely studied as alternative of lead perovskites. As result, compounds of this class were proven as good conductors and have been considered as solar cell absorbers [14][15][16][17][18][19].This group of compounds is generally represented by A2BX6, where, A, B are cations, and X is a halide [20]. The structure of A2BX6 compounds has close similarity to the structure of cubic perovskite ABX3 with half of the B sites cation removed in an organized method.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, optical and thermoelectric analysis of Rb/Cs2TeBr6 Vacancy ordered double perovskites

Murtaza

2021

Preprint

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It is compulsory to develop technologies able to generate energy at negligible cost to the environment. Therefore, in present work, lead free vacancy ordered double perovskites Rb/Cs2TeBr6 were reported as green energy materials on basis of full potential linearized augmented plane wave method calculations. The study has been carried out in terms of structural, electronic, optical and thermoelectric properties. It was noted from values of tolerance factor and formation energy that both Rb/Cs2TeBr6 compounds are stable in perovskite structure. The band gaps were calculated in close resemblance with experiments. These values (2.09 eV Rb2TeBr6 and 2.10 eV for Cs2TeBr6 with EV-GGA) were examined in visible range of electromagnetic spectrum. The optical properties such as real and imaginary parts of dielectric function, optical conductivity and reflectivity ensured the use of Rb/Cs2TeBr6 compounds for solar cell applications. Also, the reasonable values of Seebeck coefficients and figure of merit proposed the studied compounds for thermoelectric power generation.

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Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method

Cited by 121 publications

References 45 publications

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb ₂ XGaBr ₆ (XNa, K)

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb ₂ XGaBr ₆ (XNa, K)

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Structural, electronic, optical and thermoelectric analysis of Rb/Cs2TeBr6 Vacancy ordered double perovskites

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Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method

Cited by 121 publications

References 45 publications

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb 2 XGaBr 6 (XNa, K)

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb 2 XGaBr 6 (XNa, K)

Optoelectronic and transport properties of Rb/ Cs 2 TeI 6 defective perovskites for green energy applications

Structural, electronic, optical and thermoelectric analysis of Rb/Cs2TeBr6 Vacancy ordered double perovskites

Contact Info

Product

Resources

About

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb ₂ XGaBr ₆ (XNa, K)

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb ₂ XGaBr ₆ (XNa, K)

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications