Large power factors in wide band gap semiconducting rFeO3 materials for high-temperature thermoelectric applications
- Title
- Large power factors in wide band gap semiconducting rFeO3 materials for high-temperature thermoelectric applications
- Creator
- Panneerselvam I.R.; Baldo C., III; Sahasranaman M.; Murugesan S.; Rangaswamy N.; Rajendra Pai S.D.K.; Selvarathinam Y.
- Description
- While most of the thermoelectric materials work well only at low and mid temperatures, high-temperature thermoelectric materials (T > 900 K) are equally important for the operation of deep-spacecraft missions, nuclear reactors, and high-temperature industrial reactors. To accomplish this demand, this work provides insights into wide band gap semiconducting RFeO3 (rare-earth orthoferrites) for high-temperature thermoelectric applications. Using the first-principles density functional theory calculations, we have demonstrated the coexistence of extremely flat and corrugated flat bands near the Fermi region in a wide band gap material. The presence of such features enhances and sustains the thermopower, electrical conductivity, and power factor, which are the crucial factors for the efficiency of thermoelectric materials. Semiclassical Boltzmann formalism was then employed to study the transport properties of four orthorhombic RFeO3 materials (R = Pr, Nd, Sm, and Gd). Our results reveal high Seebeck coefficients (thermopower) along with the large electrical conductivities over the high hole doping carrier concentration and in the high-temperature region (T > 900 K). Furthermore, significantly large power factors are obtained with very low theoretical minimum lattice thermal conductivity in the range 1.41?1.51 W m?1 K?1. These huge power factors directly suggest the maximum power output in RFeO3, which we believe is a more appropriate performance index than the figure of merit, especially for high-temperature thermoelectric applications. We also emphasize that the outcomes of our work would be certainly useful for experimentalists in designing high-temperature thermoelectric materials. 2020 American Chemical Society
- Source
- ACS Applied Energy Materials, Vol-3, No. 11, pp. 11193-11205.
- Date
- 2020-01-01
- Publisher
- American Chemical Society
- Subject
- Boltzmann transport equation; Density functional theory; First-principles calculations; Orthoferrites; Thermoelectricity
- Coverage
- Panneerselvam I.R., Young Scientist Training Program Fellow, Asia Pacific Center for Theoretical Physics, Pohang, 37673, South Korea; Baldo C., III, Young Scientist Training Program Fellow, Asia Pacific Center for Theoretical Physics, Pohang, 37673, South Korea, Department of Physics, Mapua University, Manila, 1002, Philippines; Sahasranaman M., Chemistry Division, School of Advanced Sciences, Vellore Institute of Technology (VIT), Chennai, 600127, India; Murugesan S., PG and Research Department of Physics, Paavendhar College of Arts and Science, Salem, Tamil Nadu, 636121, India; Rangaswamy N., Division of Physics, School of Advanced Sciences, Vellore Institute of Technology (VIT), Chennai, 600127, India; Rajendra Pai S.D.K., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, Karnataka, 560029, India; Selvarathinam Y., Department of Physics, Loyola College of Arts and Science, Namakkal, Tamil Nadu, 636 202, India
- Rights
- Restricted Access
- Relation
- ISSN: 25740962
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Panneerselvam I.R.; Baldo C., III; Sahasranaman M.; Murugesan S.; Rangaswamy N.; Rajendra Pai S.D.K.; Selvarathinam Y., “Large power factors in wide band gap semiconducting rFeO3 materials for high-temperature thermoelectric applications,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/16162.