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

doi:10.1088/1674-1056/ab9de3

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.

Keywords: density functional theory thermodynamic stability electrical conductivity figure of merit

Received: 03 May 2020
Revised: 04 May 2020
Accepted manuscript online: 18 June 2020

Fund: 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).

Corresponding Authors: ^†Corresponding author. E-mail: qmmustafa@iau.edu.sa ^‡Corresponding author. E-mail: ahayat@ksu.edu.sa

Cite this article:

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 2020 Chin. Phys. B 29 117305

Fig. 1.

(a) Electronic structures, (b) energy band structure, figures of merit of (c) CsYbF₃, (d) RbYbF₃, and (e) calculated crystal structure of Rb/CsYbF₃ formed by Xcrysden.

Fig. 2.

Plot of optimized energy verses volume of CsYbF₃ (red) and RbYbF₃ (black) calculated by PBEsol approximation.

Table 1.

The calculated values of lattice constant a, bulk moduli B, enthalpy of formation Δ H, and band gap of fluoride-based perovskites RbYbF₃ and CsYbF₃.

Fig. 3.

Electronic band structures of (a) RbYbF₃ and (b) CsYbF₃ calculated by PBEsol+mBJ potential.

Fig. 4.

Electrical conductivity of RbYbF₃ and CsYbF₃ against (a) chemical potential and (b) temperature.

Fig. 5.

Thermal conductivity of RbYbF₃ and CsYbF₃ against (a) chemical potential and (b) temperature.

Fig. 6.

Seebeck coefficient of RbYbF₃ and CsYbF₃ against (a) chemical potential and (b) temperature.

Fig. 7.

Power factor of RbYbF₃ and CsYbF₃ against (a) chemical potential and (b) temperature.

Fig. 8.

Figure of merit (ZT) of RbYbF₃ and CsYbF₃ against (a) chemical potential and (b) temperature.

Table 2.

Calculated room temperature values of electrical conductivity (σ), thermal conductivity (κ), Seebeck coefficient (S), power factor (σ S²), and figure of merit (ZT) for fluoride-based perovskites RbYbF₃ and CsYbF₃.

[1]	Mathur N, andwood P L 2003 Phys. Today 56 25
[2]	Moskvin S, Makhnev A A, Nomerovannaya L V, Loshkareva N N, Balbashov A M 2010 Phys. Rev. B 82 035106 DOI: 10.1103/PhysRevB.82.035106
[3]	Weeks C, Franz M 2010 Phys. Rev. B 82 085310 DOI: 10.1103/PhysRevB.82.085310
[4]	Murtaza G, Ahmad I, Amin B, Afaq A, Maqbool M, Maqssod J, Khan I, Zahid M 2011 Opt. Mater. 33 553 DOI: 10.1016/j.optmat.2010.10.052
[5]	Kagan C R, Mitzi D B, Dimitrakopoulos C D 1999 Science 286 945 DOI: 10.1126/science.286.5441.945
[6]	Klauk H 2000 Phys. World 13 18
[7]	Ramesh R, Spaklin N A 2007 Nat. Mater. 6 21 DOI: 10.1038/nmat1805
[8]	Scott J F 2006 J. Phys.: Condens. Matter 18 R361
[9]	Bokov A A, Ye Z G 2006 J. Mater. Sci. 41 31 DOI: 10.1007/s10853-005-5915-7
[10]	Dar S A, Srivastava V, Sakalle U K, Parey V, Pagare G 2017 Mater. Res. Express 4 106104 DOI: 10.1088/2053-1591/aa90af
[11]	Huang K, Feng M, Goodenough J, Milliken C 1997 J. Electrochem. Soc. 144 3620 DOI: 10.1149/1.1838058
[12]	Rao K, Yoon K 2003 J. Mater. Sci. 383 91
[13]	Murtaza G, Ahmad I 2011 Physica B 406 3222 DOI: 10.1016/j.physb.2011.05.028
[14]	Murtaza G, Ahmad I, Maqbool M, Rahnamaye-Aliabad H A, Afaq A 2011 Chin. Phys. Lett. 281 17803
[15]	Ghebouli B, Ghebouli M A, Fatmi M, Bouhemodou A 2010 Solid State Commun. 150 1896 DOI: 10.1016/j.ssc.2010.07.041
[16]	Erum N, Iqbal M A 2017 Chin. Phys. B 26 047102 DOI: 10.1088/1674-1056/26/4/047102
[17]	Heaton R A, Harrison J G, Lin C C 1983 Phys. Rev. B 28 5992 DOI: 10.1103/PhysRevB.28.5992
[18]	Erickson E M, Ghanty C, Aurbach D 2014 J. Phys. Chem. Lett. 5 3313 DOI: 10.1021/jz501387m
[19]	Bai Y, Yu H, Zhu Z, Jiang K, Zhang T, Zhao N, Yang S, Yan H 2015 J. Mater. Chem. A 3 9098 DOI: 10.1039/C4TA05309E
[20]	Moreira R L, Dias A 2007 Phys. Chem. Solids 681 617
[21]	Wu G Q, Hoppe R 1983 Z. Anorp;. Allg. Chemie 504 55
[22]	Verma A S, Kumar A 2012 J. Alloys Compd. 541 210 DOI: 10.1016/j.jallcom.2012.07.027
[23]	Jiang L Q, Guo J K, Liu H B, Zhu M, Zhou X, Wu P, Li C H 2006 Phys. Chem. Solids 67 1531 DOI: 10.1016/j.jpcs.2006.02.004
[24]	Verma A S, Jindal V K 2009 J. Alloys Compd. 485 514 DOI: 10.1016/j.jallcom.2009.06.001
[25]	Ubic R 2007 J. Am. Ceram. Soc. 90 3326 DOI: 10.1111/jace.2007.90.issue-10
[26]	Li J F, Liu WS, Zhao L D, Zhou M 2010 NPG Asia Mater. 2 152 DOI: 10.1038/asiamat.2010.138
[27]	Zhao L D, Berardan D, Pei Y L, Byl C, Pinsard-Gaudart L, Dragoe N 2010 Appl. Phys. Lett. 97 092118 DOI: 10.1063/1.3485050
[28]	Dehkordi A M, Zebarjadi M, He J, Tritt T M 2015 Mater. Sci. Eng. R Rep. 97 1 DOI: 10.1016/j.mser.2015.08.001
[29]	Goldsmid H J 2010 Introduction to Thermoelectricity Berlin, Heidelberg Springer-Verlag DOI: 10.1016/j.physb.2017.07.044
[30]	Rahman G, Rahman A U 2017 Physica B 526 122 DOI: 10.1016/j.physb.2017.07.044
[31]	Amin B, Singh N, Tritt T M, Alshareef H N, Schwingenschlögl U 2013 Appl. Phys. Lett. 103 031907 DOI: 10.1063/1.4815928
[32]	Li H, Tang X, Zhang Q, Uher C 2009 Appl. Phys. Lett. 94 10114
[33]	Nam W H, Kim B B, Seo S G, Lim Y S, Kim J Y, Seo W S, Choi W K, Park H H, Lee J Y 2014 Nano Lett. 14 5104 DOI: 10.1021/nl5018089
[34]	Mallada C, Menendez J L, Dura O J, de la Torre M A R, Menendez R, Santamaria R 2017 J. Eur. Ceram. Soc. 37 3741 DOI: 10.1016/j.jeurceramsoc.2017.02.027
[35]	Blaha P, Schwarz K, Madsen G K, Kvasnicka D, Luitz J 2001 Wien2k An augmented plane wave+ local orbitals program for calculating crystal properties
[36]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244 DOI: 10.1073/pnas.30.9.244
[37]	Blaha P, Schwarz K, Sorantin P, Trickey S K 1990 Comput. Phys. Commun. 59 339
[38]	Wu Z, Cohen R E 2006 Phys. Rev. B 73 235116 DOI: 10.1103/PhysRevB.73.235116
[39]	Becke A D 1988 Phys. Rev. A 38 3098 DOI: 10.1103/PhysRevA.38.3098
[40]	Tran F, Blaha P 2009 Phys. Rev. Lett. 102 226401 DOI: 10.1103/PhysRevLett.102.226401
[41]	Madsen G K, Singh D J 2006 Comput. Phys. Commun. 175 67 DOI: 10.1016/j.cpc.2006.03.007
[42]	Ullah R, Ali M A, Murad S, Khan A, Dar S A, Mahmood I, Laref A 2019 Mater. Res. Express 6 125901 DOI: 10.1088/2053-1591/ab540e
[43]	Hautier G, Fischer C, Ehrlacher V, Jain A, Ceder G 2019 Inorganic chemistry 17 656
[44]	Young J, Rondinelli 2016 J. Phys. Chem. Lett. 7 918 DOI: 10.1021/acs.jpclett.6b00094
[45]	Mahmood Q, Hassan M, Noor N A 2016 J. Phys.: Condens. Matter 28 506001 DOI: 10.1088/0953-8984/28/50/506001
[46]	Sabir B, Murtaza G, Mahmood Q, Ahmad R, Bhamu K C 2017 Current Appl. Phys. 17 1539
[47]	Madsen G K H, Schwarz K, Singh D J 2006 Comput. Phys. Commun. 175 67 DOI: 10.1016/j.cpc.2006.03.007
[48]	Scheidemantel T J, Ambrosch-Draxl C, Thonhauser T, Badding J V, Sofo J O 2003 Phys. Rev. B 68 125210 DOI: 10.1103/PhysRevB.68.125210
[49]	Bilal M, Saifullah Shafiq M, Khan B, Aliabad H A R, Asadabadi S J, Ahmed R, Ahmad I 2015 Phys. Lett. A 379 206 DOI: 10.1016/j.physleta.2014.11.016
[50]	Hassan M, Shahid A, Mahmood Q 2018 Solid State Commun. 270 92 DOI: 10.1016/j.ssc.2017.11.019
[51]	Mahmood Q, Hassan M, Ahmed S H A, Shahid A, Laref A 2018 J. Phys. Chem. Solid 20 87
[52]	Yasukawa M, Kono T, Ueda K, Yanagi H, Kim S W, Hosono H 2013 Solid State Commun. 172 49 DOI: 10.1016/j.ssc.2013.08.018
[53]	Hassan M, Mahmood Q, Ramay S M 2019 Mater. Res. Express 6 126110 DOI: 10.1088/2053-1591/ab5b3b

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

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