Vanadium effect on the electronic and thermoelectric properties of ScPtBi compound
- PDF / 4,608,643 Bytes
- 10 Pages / 595.276 x 790.866 pts Page_size
- 63 Downloads / 234 Views
ORIGINAL ARTICLE
Vanadium effect on the electronic and thermoelectric properties of ScPtBi compound Farnaz Hosseinzadeh1 · Arash Boochani2 · Seyed Mohammad Elahi1 · Zohreh Ghorannevis3 Received: 12 June 2020 / Accepted: 5 September 2020 © Islamic Azad University 2020
Abstract The half-Heusler ScPtBi compound, known with non-magnetic semi-metallic electronic behavior, mainly has topological properties in spin–orbit calculations. In the present study, the electronic structure and thermoelectric performance of this compound are studied under the substitution of vanadium, magnetic metal, instead of Sc atoms. Calculations were carried out in the framework of density functional theory (DFT) by applying Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and corrected Tran and Blaha-modified Becke–Johnson potential (TB-mBJ) as well as solving Boltzmann semi-classical equations. The V atom’s entry leads to the change in the non-magnetic electronic structure of ScPtBi to a ferromagnetic half-metal with a 100% spin polarization at the Fermi level. The degenerated d orbitals of vanadium have caused severe electronic states near the Fermi level, which has led to a shift in the trend of the Seebeck coefficient from positive to negative values, and the p-type behavior can be seen for both ScPtBi and VPtBi modes. The highest Seebeck of these compounds are 198 and 169 µVK−1, respectively. The obtained maximum figure of merit (ZT) values also show that the ScPtBi is suitable for thermoelectric applications at room temperatures, while VPtBi will perform well at high temperatures. Our calculations have shown that the ScPtBi has high hardness with 202.09 GPa bulk modulus. Keywords DFT · ScPtBi · V impurity · Electronic property · Thermoelectric properties
Introduction Achieving new thermoelectric materials with acceptable performance has attracted a lot of attention in recent years. The range of research in this field includes the family of semiconductor Heusler compounds [1–6] to half-metals [7–10] and even topological materials [11–13]. According to ZT = (S2σT)/K relation, the dimensionless figure of Merit can be measured. The ZT representing the thermoelectric performance of materials, where T is the temperature, S is the Seebeck coefficient, σ is the electrical conductivity, and K is the amount of thermal conductivity, including the share of the lattice and the electron (K = Kel + Klatt) [14, * Arash Boochani [email protected] 1
Department of Physics, Faculty of Sciences, Science and Research Branch, Islamic Azad University, Tehran, Iran
2
Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
3
Department of Physics, Karaj Branch, Islamic Azad University, Karaj, Iran
15]. By examining this parameter, the capacity of different materials can be investigated for use in developing the thermoelectric industry. In this regard, for the ScPtBi halfHeusler combination, known as a non-magnetic semi-metal with non-trivial topological behavior [13, 16–18], the electronic and t
Data Loading...
