Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014Permanent link to this record
http://hdl.handle.net/10754/563210
Metadata
Show full item recordAbstract
We investigate Pr doping at the Sr site as a possible route to enhance the thermoelectric behavior of SrTiO3-based materials, using first principles calculations in full-potential density functional theory. The effects of the Pr dopant on the local electronic structure and resulting transport properties are compared to common Nb doping. We demonstrate a substantial enhancement of the thermoelectric figure of merit and develop an explanation for the positive effects, which opens new ways for materials optimization by substitutional doping at the perovskite B site. © 2014 the Partner Organisations.Citation
Upadhyay Kahaly, M., & Schwingenschlögl, U. (2014). Thermoelectric performance enhancement of SrTiO3 by Pr doping. Journal of Materials Chemistry A, 2(27), 10379. doi:10.1039/c3ta13947fPublisher
Royal Society of Chemistry (RSC)Journal
Journal of Materials Chemistry Aae974a485f413a2113503eed53cd6c53
10.1039/c3ta13947f