DataVXJournal of Materials SciencePaper
journal article·2022-06

Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation

Sangeeta, Ramesh Kumar, Mukhtiyar Singh

Journal of Materials Science· Volume 57· Issue 23
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OpenAlex topics: Advanced Thermoelectric Materials and Devices · Thermal properties of materials · Heusler alloys: electronic and magnetic properties

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References (55)

Show source-provided references
1. Tong C (2019) Emerging materials for energy harvesting. Introduction to materials for advanced energy systems. Springer, Cham, pp 719–81710.1007/978-3-319-98002-7_11 ↗
2. Mori T, Priya S (2018) Materials for energy harvesting: At the forefront of a new wave. MRS Bull 43:176–180. https://doi.org/10.1557/mrs.2018.3210.1557/mrs.2018.32 ↗
3. Zareef F, Rashid M, Ahmadini AAH, Alshahrani T, Kattan NA, Laref A (2021) Optoelectronic and thermoelectrical and mechanical properties of CdLu2X4 (X = S, Se) using first-principles calculations for energy harvesting applications. Mater Sci Semicond Process 127:105695. https://doi.org/10.1016/j.mssp.2021.10569510.1016/j.mssp.2021.105695 ↗
4. Cai Q, Zhu S (2022) The nexus between vibration-based energy harvesting and structural vibration control: a comprehensive review. Renew Sust Energ Rev 155:111920. https://doi.org/10.1016/j.rser.2021.11192010.1016/j.rser.2021.111920 ↗
5. Safaei M, Sodano HA, Anton SR (2019) A review of energy harvesting using piezoelectric materials: State-of-the-art a decade later (2008–2018). Smart Mater Struct 28:113001. https://doi.org/10.1088/1361-665X/ab36e410.1088/1361-665X/ab36e4 ↗
6. Roknuzzaman M, Ostrikov KK, Wang H, Du A, Tesfamichael T (2017) Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations. Sci Rep 7:1–8. https://doi.org/10.1038/s41598-017-13172-y10.1038/s41598-017-13172-y ↗
7. Tritt TM, Subramanian MA (2020) Thermoelectric Materials. Phenom Appl A Bird’s Eye View 31:188–197. https://doi.org/10.1557/mrs2006.4410.1557/mrs2006.44 ↗
8. Tan G, Ohta M, Kanatzidis MG (2019) Thermoelectric power generation: From new materials to devices. Philos Trans R Soc A Math Phys Eng Sci 377:20180450. https://doi.org/10.1098/rsta.2018.045010.1098/rsta.2018.0450 ↗
9. Bell LE (2008) Cooling, heating, generating heat with and recovering waste thermoelectric. Science 321:1457–1461. https://doi.org/10.1126/science.115889910.1126/science.1158899 ↗
10. Pei Y, Lalonde AD, Heinz NA, Shi X, Iwanaga S, Wang H, Chen L, Snyder GJ (2011) Stabilizing the optimal carrier concentration for high thermoelectric efficiency. Adv Mater 23:5674–5678. https://doi.org/10.1002/adma.20110315310.1002/adma.201103153 ↗
11. Slack GA (1995) CRC Handbook of thermoelectrics—CRC Press Book. In: Handbook of thermoelectrics
12. MehdizadehDehkordi A, Zebarjadi M, He J, Tritt TM (2015) Thermoelectric power factor: enhancement mechanisms and strategies for higher performance thermoelectric materials. Mater Sci Eng R Reports 97:1–22. https://doi.org/10.1016/j.mser.2015.08.00110.1016/j.mser.2015.08.001 ↗
13. Yang J, Xi L, Qiu W et al (2016) On the tuning of electrical and thermal transport in thermoelectrics: An integrated theory-experiment perspective, npj Comput Mater 2:15015. Doi: https://doi.org/10.1038/npjcompumats.2015.1510.1038/npjcompumats.2015.15 ↗
14. Pei Y, Wang H, Snyder GJ (2012) Band engineering of thermoelectric materials. Adv Mater 24:6125–6135. https://doi.org/10.1002/adma.20120291910.1002/adma.201202919 ↗
15. Rowe DM, Rosi FD (2006) CRC handbook of thermoelectrics: macro to nano
16. Wright DA (1958) Thermoelectric properties of bismuth telluride and its alloys. Nature 181:834–834. https://doi.org/10.1038/181834a010.1038/181834a0 ↗
17. Heremans JP, Thrush CM, Morelli DT (2004) Thermopower enhancement in lead telluride nanostructures. Phys Rev B Condens Matter Mater Phys 70:115334. https://doi.org/10.1103/PhysRevB.70.11533410.1103/PhysRevB.70.115334 ↗
18. Chen ZG, Shi X, Zhao LD, Zou J (2018) High-performance SnSe thermoelectric materials: progress and future challenge. Prog Mater Sci 97:283–346. https://doi.org/10.1016/j.pmatsci.2018.04.00510.1016/j.pmatsci.2018.04.005 ↗
19. Poon SJ (2018) Recent advances in thermoelectric performance of half-heusler compounds. Metals (Basel) 8:989. https://doi.org/10.3390/met812098910.3390/met8120989 ↗
20. Kauzlarich SM, Brown SR, Jeffrey Snyder G (2007) Zintl phases for thermoelectric devices. J Chem Soc Dalt Trans 21:2099–2107. https://doi.org/10.1039/b702266b10.1039/b702266b ↗
21. Liu KF, Xia SQ (2019) Recent progresses on thermoelectric Zintl phases: Structures, materials and optimization. J Solid State Chem 270:252–264. https://doi.org/10.1016/j.jssc.2018.11.03010.1016/j.jssc.2018.11.030 ↗
22. Gascoin F, Ottensmann S, Stark D, Haile S, Snyder GJ (2005) Zintl phases as thermoelectric materials: tuned transport properties of the compounds CaxYb1-xZn2Sb2. Adv Funct Mater 15:1860–1864. https://doi.org/10.1002/adfm.20050004310.1002/adfm.200500043 ↗
23. Chen C, Feng Z, Yao H et al (2021) Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2. Nat Commun 12:1–9. https://doi.org/10.1038/s41467-021-25483-w10.1038/s41467-021-25483-w ↗
24. Nesper R (2014) The Zintl-Klemm concept—a historical survey. Zeitschrift fur Anorg und Allg Chemie 640:2639–2648. https://doi.org/10.1002/zaac.20140040310.1002/zaac.201400403 ↗
25. Zhang J, Song L, Mamakhel A, Jorgensen MRV, Iversen BB (2017) High-performance low-cost n-type se-doped mg3sb2-based zintl compounds for thermoelectric application. Chem Mater 29:5371–5383. https://doi.org/10.1021/acs.chemmater.7b0174610.1021/acs.chemmater.7b01746 ↗
26. Yang G, Yang J, Yan Y, Wang Y (2014) The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4 (M = K, Rb). Phys Chem Chem Phys 16:5661–5666. https://doi.org/10.1039/c3cp54545h10.1039/c3cp54545h ↗
27. Zevalkink A, Zeier WG, Pomrehn G, Schechtel E, Tremel W, Snyder GJ (2012) Thermoelectric properties of Sr3GaSb3—a chain-forming Zintl compound. Energy Environ Sci 5:9121–9128. https://doi.org/10.1039/c2ee22378c10.1039/c2ee22378c ↗
28. Azam S, Khan SA, Goumri-Said S (2015) Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs2 (A = K, Rb). Mater Res Bull 70:847–855. https://doi.org/10.1016/j.materresbull.2015.05.04410.1016/j.materresbull.2015.05.044 ↗
29. Zheng L, Li W, Sun C, Shi X, Zhang X, Pei Y (2020) Ternary thermoelectric AB2C2 Zintls. J Alloys Compd 821:153497. https://doi.org/10.1016/j.jallcom.2019.15349710.1016/j.jallcom.2019.153497 ↗
30. Lin Z, Wang G, Le C, Zhao H, Liu n, Hu J, Guo L, Chen X, (2017) Thermal conductivities in NaSnAs, NaSnP, and NaSn2As2: Effect of double lone-pair electrons. Phys Rev B 95:1–7. https://doi.org/10.1103/PhysRevB.95.16520110.1103/PhysRevB.95.165201 ↗
31. Guechi N, Bouhemadou A, Medkour Y, Al-Douri Y, Khenata R, Bin-Omran S (2020) Electronic and thermoelectric properties of the layered Zintl phase CaIn2P2: first-principles calculations. Philos Mag 100:3023–3039. https://doi.org/10.1080/14786435.2020.179910110.1080/14786435.2020.1799101 ↗
32. Feng Z, Yang J, Wang Y, Yan Y, Yang G, Zhang X (2015) Origin of different thermoelectric properties between Zintl compounds Ba3Al3P5 and Ba3Ga3P5: a first-principles study. J Alloys Compd 636:387–394. https://doi.org/10.1016/j.jallcom.2015.02.13310.1016/j.jallcom.2015.02.133 ↗
33. He H, Tyson C, Bobev S (2011) Eight-coordinated arsenic in the Zintl phases RbCd4As 3 and RbZn4As3: synthesis and structural characterization. Inorg Chem 50:8375–8383. https://doi.org/10.1021/ic200941810.1021/ic2009418 ↗
34. Schwarz K, Blaha P, Madsen GKH (2002) Electronic structure calculations of solids using the WIEN2k package for material sciences. Comput Phys Commun 147:71–76. https://doi.org/10.1016/S0010-4655(02)00206-010.1016/S0010-4655(02)00206-0 ↗
35. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
36. Tran F, Blaha P (2009) Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys Rev Lett 102:5–8. https://doi.org/10.1103/PhysRevLett.102.22640110.1103/PhysRevLett.102.226401 ↗
37. Madsen GKH, Singh DJ (2006) BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun 175:67–71. https://doi.org/10.1016/j.cpc.2006.03.00710.1016/j.cpc.2006.03.007 ↗
38. Xing G, Sun J, Li Y, Fan X, Zheng W, Singh DJ (2017) Electronic fitness function for screening semiconductors as thermoelectric materials. Phys Rev Mater 1:1–13. https://doi.org/10.1103/PhysRevMaterials.1.06540510.1103/PhysRevMaterials.1.065405 ↗
39. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186. https://doi.org/10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
40. Togo A, Tanaka I (2015) First principles phonon calculations in materials science. Scr Mater 108:1–5. https://doi.org/10.1016/j.scriptamat.2015.07.02110.1016/j.scriptamat.2015.07.021 ↗
41. Mushtaq M, Sattar MA, Dar SA (2020) Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn). Int J Energy Res 44:5936–5946. https://doi.org/10.1002/er.537310.1002/er.5373 ↗
42. Lindsay L, Broido DA, Reinecke TL (2013) First-principles determination of ultrahigh thermal conductivity of boron arsenide: a competitor for diamond? Phys Rev Lett 111:1–5. https://doi.org/10.1103/PhysRevLett.111.02590110.1103/PhysRevLett.111.025901 ↗
43. Born M, Huang K (1956) Dynamical theory of crystal lattices. Acta Cryst 9:837–838. https://doi.org/10.1107/S0365110X5600237010.1107/S0365110X56002370 ↗
44. Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc Sect A 65:349–354. https://doi.org/10.1088/0370-1298/65/5/30710.1088/0370-1298/65/5/307 ↗
45. Parvin F, Hossain MA, Ahmed I, Aktr K, Islam AKMA (2021) First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP. Results Phys 23:104068. https://doi.org/10.1016/j.rinp.2021.10406810.1016/j.rinp.2021.104068 ↗
46. Anderson OL (1963) A simplified method for calculating the debye temperature from elastic constants. J Phys Chem Solids 24:909–917. https://doi.org/10.1016/0022-3697(63)90067-210.1016/0022-3697(63)90067-2 ↗
47. Chandran AK, Gudelli VK, Sreeparvathy PC, Kanchana V (2016) Structural and thermoelectric properties of zintl-phase CaLiPn (Pn=As, Sb, Bi). J Solid State Chem 243:198–206. https://doi.org/10.1016/j.jssc.2016.08.03010.1016/j.jssc.2016.08.030 ↗
48. Snyder GJ, Toberer ES (2010) Complex thermoelectric materials. Mater Sustain Energy A Collect Peer Rev Res Rev Artic from Nat Publ Gr 7:101–110. https://doi.org/10.1142/9789814317665_001610.1142/9789814317665_0016 ↗
49. Dutta M, Ghosh T, Biswas K (2020) Electronic structure modulation strategies in high-performance thermoelectrics. APL Mater 8:040910. https://doi.org/10.1063/5.000212910.1063/5.0002129 ↗
50. Putatunda A, Xing G, Sun J, Li Y, Singh DJ (2018) Thermoelectric properties of layered NaSbSe 2. J Phys Condens Matter 30:225501. https://doi.org/10.1088/1361-648X/aabf5b10.1088/1361-648X/aabf5b ↗
51. Adebambo PO, Osafile OE, Laoye JA, Idowu MA, Adebayo GA (2021) Electronic fitness function, effective mass and thermoelectric properties of Rh-based (-ScTe; -TiSb; -VSn) alloys for thermoelectric generator applications. Comput Condens Matter 26:e00523. https://doi.org/10.1016/j.cocom.2020.e0052310.1016/j.cocom.2020.e00523 ↗
52. Slack GA (1979) The Thermal Conductivity of Nonmetallic Crystals. Solid State Phys Adv Res Appl 34:1–71. https://doi.org/10.1016/S0081-1947(08)60359-810.1016/S0081-1947(08)60359-8 ↗
53. Gupta Y, Sinha MM, Verma SS (2021) First-principles investigation on the electronic, mechanical and lattice dynamical properties of novel AlNiX (X = As and Sb) half-Heusler alloys. Mater Today Commun 26:101885. https://doi.org/10.1016/j.mtcomm.2020.10188510.1016/j.mtcomm.2020.101885 ↗
54. Belomestnykh VN, Tesleva EP (2004) Interrelation between anharmonicity and lateral strain in quasi-isotropic polycrystalline solids. Tech Phys 49:1098–1100. https://doi.org/10.1134/1.178767910.1134/1.1787679 ↗
55. Bessas D, Sergueev I, Wille HC, Person J, Ebling D, Hermann RP (2012) Lattice dynamics in Bi2Te3 and Sb2Te3: Te and Sb density of phonon states. Phys Rev B Condens Matter 86:224301. https://doi.org/10.1103/PhysRevB.86.22430110.1103/PhysRevB.86.224301 ↗