Electronic and thermoelectric properties of alkali metal-based perovskites CsYbF3 and RbYbF3

doi:10.1088/1674-1056/ab9de3

中国物理B ›› 2020, Vol. 29 ›› Issue (11): 117305-.doi: 10.1088/1674-1056/ab9de3

Q Mahmood¹^,²^,†(), N A Noor³, T Ghrib¹^,², Nessrin A Kattan⁴, Asif Mahmood⁵^,^‡(), Shahid M Ramay⁶

收稿日期:2020-05-03 修回日期:2020-05-04 接受日期:2020-06-18 出版日期:2020-11-05 发布日期:2020-11-03

Electronic and thermoelectric properties of alkali metal-based perovskites CsYbF₃ and RbYbF₃

Q Mahmood^{1,2, †}, N A Noor³, T Ghrib^1,2, Nessrin A Kattan⁴, Asif Mahmood^{5,, ‡}, and Shahid M Ramay⁶

1 Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia
2 Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia
3 Department of Physics, Riphah International University, Lahore, Pakistan
4 Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia
5 Chemical Engineering Department, College of Engineering, King Saud University, Riyadh, Saudi Arabia
6 Physics and Astronomy Department, College of Science, King Saud University Riyadh, Riyadh, Saudi Arabia

Received:2020-05-03 Revised:2020-05-04 Accepted:2020-06-18 Online:2020-11-05 Published:2020-11-03
Contact: ^†Corresponding author. E-mail: qmmustafa@iau.edu.sa ^‡Corresponding author. E-mail: ahayat@ksu.edu.sa
Supported by:
Two of the authors, Asif Mahmood and S M Ramay, were supported by the Deanship of Scientific Research at King Saud University (Grant No. RGP-311).

摘要/Abstract

Abstract:

The electronic and thermoelectric properties of alkali metal-based fluorides CsYbF₃ and RbYbF₃ are studied by using Wien2k and BoltzTraP codes. The structural and thermodynamic stability of these materials are confirmed by tolerance factor (0.94 and 0.99 for RbYbF₃ and CsYbF₃) and negative formation energy. The optimized lattice constants and bulk moduli are consistent with the results reported in the literature. The reported band gap for RbYbF₃ is 0.86 eV which decreases to 0.83 eV by the replacement of Cs with Rb. The electrical and thermal conductivities along with Seebeck coefficients decrease with temperature rising from 0 K to 800 K. The large values of thermoelectric parameters for positive chemical potentials show that the character is dominated by electrons. The studied materials have figures of merit 0.82 and 0.81 at room temperature respectively, for RbYbF₃ and CsYbF₃ and increase with temperature rising. Therefore, the materials under study may have potential application values in thermoelectric generators and refrigerators.

Key words: density functional theory, thermodynamic stability, electrical conductivity, figure of merit

Q Mahmood, N A Noor, T Ghrib, Nessrin A Kattan, Asif Mahmood, Shahid M Ramay. [J]. 中国物理B, 2020, 29(11): 117305-.

Q Mahmood, N A Noor, T Ghrib, Nessrin A Kattan, Asif Mahmood, and Shahid M Ramay. Electronic and thermoelectric properties of alkali metal-based perovskites CsYbF₃ and RbYbF₃[J]. Chin. Phys. B, 2020, 29(11): 117305-.

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Parameter	RbYbF₃	CsYbF₃
a₀/Å	4.60, 4.53^a	4.67, 4.61^a
B₀/GPa	41.86	37.62
Δ H/(eV/unit cell)	−2.50	−2.26
Band gap E_g(Γ−Γ)/eV	0.86	0.83

Perovskites	σ/10¹⁸ (Ω ⋅ m ⋅ s)⁻¹	κ/10¹⁴ (W/mK)⁻¹	S/(μV/K)	σS²/10¹² (W/mK² ⋅ s)	ZT
RbYbF₃	3.76	0.230	130.44	0.639	0.82
CsYbF₃	3.86	0.235	128.60	0.638	0.81

Electronic and thermoelectric properties of alkali metal-based perovskites CsYbF₃ and RbYbF₃

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