IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v98y2025i3d10.1140_epjb_s10051-025-00896-4.html
   My bibliography  Save this article

Unveiling the thermoelectric potential of perthioborate MBS₃(M = Rb;Cs) compounds: insights from DFT calculations

Author

Listed:
  • Garadi Fatima

    (Amar Telidji University)

  • Said Maabed

    (Amar Telidji University)

  • Hanifi Mebarki

    (Amar Telidji University)

  • Mohamed Halit

    (Amar Telidji University)

  • Chérif F. Matta

    (Mount Saint Vincent University)

  • Lamin Ben Kamri Ahmed

    (Université Amar Telidji de Laghouat)

Abstract

This study presents a thorough theoretical investigation of perthioborate MBS₃ (M = Rb, Cs), a type of chalcogenometallate structure, using density functional theory to evaluate their suitability for thermoelectric applications. We examine the interconnections among their electronic, elastic, and thermoelectric properties. Electronic structure calculations reveal that these materials possess an indirect bandgap equal to 1.9 eV for M = Rb and 2.1 eV for M = Cs. Both RbBS₃ and CsBS₃ display low elastic constants, enhanced phonon anharmonicity and reduced thermal conductivity, which positions them as promising candidates for thermoelectric use. They also exhibit a substantial Seebeck coefficient and excellent electrical conductivity, especially along the zz direction, with values surpassing 400,000 Ω⁻1m⁻1 at 300 K. Within the temperature range of 400 K to 600 K, both materials demonstrate a high figure of merit close to 1. These theoretical insights highlight the promising potential of perthioborate materials for high-performance thermoelectric applications. Graphical abstract

Suggested Citation

  • Garadi Fatima & Said Maabed & Hanifi Mebarki & Mohamed Halit & Chérif F. Matta & Lamin Ben Kamri Ahmed, 2025. "Unveiling the thermoelectric potential of perthioborate MBS₃(M = Rb;Cs) compounds: insights from DFT calculations," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(3), pages 1-13, March.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:3:d:10.1140_epjb_s10051-025-00896-4
    DOI: 10.1140/epjb/s10051-025-00896-4
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-025-00896-4
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.
    File URL: https://libkey.io/10.1140/epjb/s10051-025-00896-4?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Li-Dong Zhao & Shih-Han Lo & Yongsheng Zhang & Hui Sun & Gangjian Tan & Ctirad Uher & C. Wolverton & Vinayak P. Dravid & Mercouri G. Kanatzidis, 2014. "Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals," Nature, Nature, vol. 508(7496), pages 373-377, April.
    2. Enescu, Diana & Virjoghe, Elena Otilia, 2014. "A review on thermoelectric cooling parameters and performance," Renewable and Sustainable Energy Reviews, Elsevier, vol. 38(C), pages 903-916.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Fitriani, & Ovik, R. & Long, B.D. & Barma, M.C. & Riaz, M. & Sabri, M.F.M. & Said, S.M. & Saidur, R., 2016. "A review on nanostructures of high-temperature thermoelectric materials for waste heat recovery," Renewable and Sustainable Energy Reviews, Elsevier, vol. 64(C), pages 635-659.
    2. Zhi Li & Wenhao Li & Zhen Chen, 2017. "Performance Analysis of Thermoelectric Based Automotive Waste Heat Recovery System with Nanofluid Coolant," Energies, MDPI, vol. 10(10), pages 1-15, September.
    3. Rui Liu & Guangkun Ren & Xing Tan & Yuanhua Lin & Cewen Nan, 2016. "Enhanced Thermoelectric Properties of Cu 3 SbSe 3 -Based Composites with Inclusion Phases," Energies, MDPI, vol. 9(10), pages 1-7, October.
    4. Srivastava, Raj Shekhar & Kumar, Anuruddh & Thakur, Harishchandra & Vaish, Rahul, 2022. "Solar assisted thermoelectric cooling/heating system for vehicle cabin during parking: A numerical study," Renewable Energy, Elsevier, vol. 181(C), pages 384-403.
    5. Yihua Zhang & Guyang Peng & Shuankui Li & Haijun Wu & Kaidong Chen & Jiandong Wang & Zhihao Zhao & Tu Lyu & Yuan Yu & Chaohua Zhang & Yang Zhang & Chuansheng Ma & Shengwu Guo & Xiangdong Ding & Jun Su, 2024. "Phase interface engineering enables state-of-the-art half-Heusler thermoelectrics," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
    6. Fan, Zeng & Zhang, Yaoyun & Pan, Lujun & Ouyang, Jianyong & Zhang, Qian, 2021. "Recent developments in flexible thermoelectrics: From materials to devices," Renewable and Sustainable Energy Reviews, Elsevier, vol. 137(C).
    7. Twaha, Ssennoga & Zhu, Jie & Yan, Yuying & Li, Bo, 2016. "A comprehensive review of thermoelectric technology: Materials, applications, modelling and performance improvement," Renewable and Sustainable Energy Reviews, Elsevier, vol. 65(C), pages 698-726.
    8. Rahimi, Elnaz & Babapoor, Aziz & Moradi, Gholamreza & Kalantari, Saba & Monazzam Esmaeelpour, Mohammadreza, 2024. "Personal cooling garments and phase change materials: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 190(PB).
    9. Yulong Li & Xun Shi & Dudi Ren & Jikun Chen & Lidong Chen, 2015. "Investigation of the Anisotropic Thermoelectric Properties of Oriented Polycrystalline SnSe," Energies, MDPI, vol. 8(7), pages 1-11, June.
    10. Jeremy Lytle & Zenon Radewych & Kristiina Valter Mai & Alan S. Fung, 2025. "A Review and Characterization of Energy-Harvesting Resources in Buildings with a Case Study of a Commercial Building in a Cold Climate—Toronto, Canada," Energies, MDPI, vol. 18(8), pages 1-33, April.
    11. Hongkun Lv & Guoneng Li & Youqu Zheng & Jiangen Hu & Jian Li, 2018. "Compact Water-Cooled Thermoelectric Generator (TEG) Based on a Portable Gas Stove," Energies, MDPI, vol. 11(9), pages 1-19, August.
    12. Ibáñez-Puy, Elia & Martín-Gómez, César & Bermejo-Busto, Javier & Zuazua-Ros, Amaia, 2018. "Thermal and energy performance assessment of a thermoelectric heat pump integrated in an adiabatic box," Applied Energy, Elsevier, vol. 228(C), pages 681-688.
    13. Lin, Xiang-Wei & Li, Yu-Bai & Wu, Wei-Tao & Zhou, Zhi-Fu & Chen, Bin, 2024. "Advances on two-phase heat transfer for lithium-ion battery thermal management," Renewable and Sustainable Energy Reviews, Elsevier, vol. 189(PB).
    14. Zhu, Yuxiao & Newbrook, Daniel W. & Dai, Peng & de Groot, C.H. Kees & Huang, Ruomeng, 2022. "Artificial neural network enabled accurate geometrical design and optimisation of thermoelectric generator," Applied Energy, Elsevier, vol. 305(C).
    15. Vaithinathan Karthikeyan & James Utama Surjadi & Xiaocui Li & Rong Fan & Vaskuri C. S. Theja & Wen Jung Li & Yang Lu & Vellaisamy A. L. Roy, 2023. "Three dimensional architected thermoelectric devices with high toughness and power conversion efficiency," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    16. Wu, Yongjia & Yang, Jihui & Chen, Shikui & Zuo, Lei, 2018. "Thermo-element geometry optimization for high thermoelectric efficiency," Energy, Elsevier, vol. 147(C), pages 672-680.
    17. Paribesh Acharyya & Tanmoy Ghosh & Koushik Pal & Kewal Singh Rana & Moinak Dutta & Diptikanta Swain & Martin Etter & Ajay Soni & Umesh V. Waghmare & Kanishka Biswas, 2022. "Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    18. Wang, Tian-Hu & Wang, Qiu-Hong & Leng, Chuan & Wang, Xiao-Dong, 2015. "Parameter analysis and optimal design for two-stage thermoelectric cooler," Applied Energy, Elsevier, vol. 154(C), pages 1-12.
    19. Zhu, Lei & Li, Huaqi & Chen, Sen & Tian, Xiaoyan & Kang, Xiaoya & Jiang, Xinbiao & Qiu, Suizheng, 2020. "Optimization analysis of a segmented thermoelectric generator based on genetic algorithm," Renewable Energy, Elsevier, vol. 156(C), pages 710-718.
    20. Demeke, Wabi & Ryu, Byungki & Ryu, Seunghwa, 2024. "Machine learning-based optimization of segmented thermoelectric power generators using temperature-dependent performance properties," Applied Energy, Elsevier, vol. 355(C).

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:98:y:2025:i:3:d:10.1140_epjb_s10051-025-00896-4. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.