First‐Principles Study of Structural and Elastic, Electronic, and Thermoelectric Properties of PdSe<sub>2</sub>
The thermoelectric material in orthorhombic (Pbca) phase is studied with the help of density functional theory implemented in WIEN2k. The main properties of investigated are elastic, electronic, and thermoelectric properties. The anisotropy factors obtained with the elastic constants indicate that is strongly anisotropic. The Tran and Blaha‐modified Becke–Johnson exchange potential is used for bandgap calculations. The BoltzTraP code is used to find out the thermoelectric properties of . At 300 K, the maximum value of the Seebeck coefficient is 200 μV K −1 for the hole carrier concentration of 2.5 × 10 19 cm −3 and is 241 μV K −1 for the electron carrier concentration of 1.2 × 10 19 cm −3 . The power factor (PF) and figure of merit (ZT) are calculated for different carrier concentrations and temperatures. The optimum value of ZT for bulk PdSe 2 as calculated in this work is ≈0.6 for hole carrier concentration ( p = 2.6 × 10 20 cm −3 ) at 800 K, which suggests as a potential material in thermoelectric applications at higher temperatures.
Authors
- Yasir Javed (ORCID: https://orcid.org/0000-0003-4161-3543)
- Chuanbo Li (ORCID: https://orcid.org/0000-0002-8301-0559)
- M. A. Rafiq (ORCID: https://orcid.org/0000-0002-3880-8801)
- Shafqat Hussain Shah (ORCID: https://orcid.org/0000-0002-4766-5347)
- Akbar Abbas
Institutions
- Pakistan Institute of Engineering and Applied Sciences (PK)
- Minzu University of China (CN)
- Pakistan Institute of Nuclear Science and Technology (PK)
Publication Details
- Journal
- physica status solidi (b)
- Published
- 2024-11-05
- DOI
- https://doi.org/10.1002/pssb.202400367
- Primary Topic
- Advanced Thermoelectric Materials and Devices
- Type
- article
- Field-Weighted Citation Impact
- 0.00