The effect of Y element on the properties of cobalt-based full-Heusler ZrCo2Y (Y=Sb, Bi, As) as a potential thermoelectric contact electrode

Publication Type

Journal Article

Name of Author

• Lynet Allan, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Winfred M. Mulwa, Department of Physics, Faculty of Science, Egerton University, Egerton, Kenya
• R E. Mapasha, Department of Physics, University of Pretoria, Hatfield, Republic of South Africa
• Julius M. Mwabora, Department of Physics, Faculty of Science and Technology, University of Nairobi, Nairobi, Kenya
• Robinson Juma Musembi, University of Nairobi, Nairobi, Kenya

Publication Date (Issue Year)

2025

Journal Name

Materials Science in Semiconductor Processing

Abstract

Thermoelectric devices encounter considerable challenges, especially in the pursuit of appropriate contact materials that enhance device performance by reducing contact resistance and ensuring prolonged temperature stability. This study investigates ZrCo2Y (Y = Sb, Bi, As) compounds as potential thermoelectric contact electrodes. We examine the electronic properties, mechanical stability, dynamical behaviour, and thermal characteristics of ZrCo2Y (Y = Sb, Bi, As) by first-principles calculations. Our research shows that all three compounds have metallic properties, with Zr 3d states being prominent at the Fermi level. Electrical conductivity investigation indicates that ZrCo2As possesses the maximum conductivity of 7.943 × 1021 (Ωms)−1 at 50 K, whilst ZrCo2Sb demonstrates the lowest conductivity of 3.538 × 1021 (Ωms)−1 at 800 K. The phonon dispersion curves validate the dynamical stability of these materials, while the examination of mechanical properties shows that ZrCo2Bi possesses the highest bulk modulus at 233.9 GPa, indicating better mechanical strength relative to ZrCo2Sb, which exhibits the lowest value at 155.9 GPa. The combination of good conductivity, stability, and a resilient electronic structure presents the opportunity to enhance the efficiency and longevity of thermoelectric devices. This research advances sustainable energy technology by identifying innovative materials for enhanced thermoelectric energy conversion.

Keywords

cobalt-based full-Heusler ZrCo2Y (Y=Sb, Bi, As), potential thermoelectric contact electrode

Grantee Name(s)

Robinson Juma Musembi

Project Title

Self-cleaning solar module for enhanced electrical output

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

This research was funded by the Partnership for Applied Skills in Sciences, Engineering and Technology Regional Scholarship and Innovation Fund (PASET-RSIF) and the Carnegie Corporation of New York, under the DOCTAS Grant (2023). The authors acknowledge the Centre for High-Performance Computing (CHPC) in South Africa for providing the essential computer resources necessary for the simulations and analysis. Gratitude is extended to ASESMANET24 for the Africa-Europe Visit, alongside Jun.-Prof.

Recommended Citation

Allan, L., Mulwa, W. M., Mapasha, R. E., Mwabora, J. M., & Musembi, R. J. (2025). The effect of Y element on the properties of cobalt-based full-Heusler ZrCo2Y (Y=Sb, Bi, As) as a potential thermoelectric contact electrode. Materials Science in Semiconductor Processing https://doi.org/10.1016/j.mssp.2025.109898