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Title A name given to the resource Large power factors in wide band gap semiconducting rFeO3 materials for high-temperature thermoelectric applications Subject The topic of the resource Boltzmann transport equation; Density functional theory; First-principles calculations; Orthoferrites; Thermoelectricity Description An account of the resource While most of the thermoelectric materials work well only at low and mid temperatures, high-temperature thermoelectric materials (T &gt; 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 &gt; 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 Creator An entity primarily responsible for making the resource Panneerselvam I.R.; Baldo C., III; Sahasranaman M.; Murugesan S.; Rangaswamy N.; Rajendra Pai S.D.K.; Selvarathinam Y. Source A related resource from which the described resource is derived ACS Applied Energy Materials, Vol-3, No. 11, pp. 11193-11205. Publisher An entity responsible for making the resource available American Chemical Society Date A point or period of time associated with an event in the lifecycle of the resource 2020-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1021/acsaem.0c02128" target="_blank" rel="noreferrer noopener">https://doi.org/10.1021/acsaem.0c02128</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85097106592&amp;doi=10.1021%2Facsaem.0c02128&amp;partnerID=40&amp;md5=4dea59d5ed80cde93ab2501d9fcf1be2" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85097106592&amp;doi=10.1021%2facsaem.0c02128&amp;partnerID=40&amp;md5=4dea59d5ed80cde93ab2501d9fcf1be2</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 25740962 Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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