• Metal to semiconductor transition and figure of merit enhancement of Li$_2$CuAs compound by Na substitution

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/045/0110

• # Keywords

Structural properties; electronic properties; seebeck coefficient; figure of merit; power factor.

• # Abstract

In this study, an analysis of the effect of Na substitution on the electronic, structural and thermoelectric (TE) properties of the Li$_2$CuAs material is presented. The study is performed by employing the full-potential linearized augmented plane wave plus local orbital method designed within the density functional theory. To carry out the calculations related to the band structure, generalized gradient approximation by Wu-Cohen (WC-GGA) in combination with Trans Blaha-modified Becke-Johanson mBJ (TB-mBJ) potential is employed. Our results at the level of the WC-GGA approach show that there is no bandgap, whereas, at the level of the TB-mBJ approximation, the material displays bandgap with Na substitution, which is found to be further increased with the increasing Na concentration. To understand the role of different electronic states on the bandgap structure, the total and partial densities of states are also analysed. Furthermore, the temperature effect on the Seebeck coefficient, electronic thermal conductivity, electrical conductivity, power factor and figure of merit are computed. Our obtained results of the TE properties of Li$_2$CuAs at different Na compositions suggest that this compound is a potential candidate for thermoelectricity.

• # Author Affiliations

1. Laboratoire d’Etude des Matériaux et Instrumentations Optiques (LEMIO), Université Djillali Liabès, de Sidi-Bel-Abbés 22000, Algérie
2. Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique, (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
3. Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan
4. Department of Physics, Faculty of Science, University Teknologi Malaysia, 81310 Johor Bahru, Malaysia
5. Department of Physics, School of Chemical Engineering and Physical Sciences, Lovely Professional University, Phagwara 144411, India
6. Laboratory for Developing New Materials and their Characterization, University Ferhat Abbas-Setif 1, 19000 Setif, Algeria
7. Department of Physics, K.N. Govt. P.G. College, Bhadohi 221304, India
8. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

• # Bulletin of Materials Science

Volume 46, 2023
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020