We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide thermoelectric materials. This includes a screen based on visualization of electronic energy isosurfaces. We report compounds that show potential as thermoelectric materials along with detailed properties, including SrTiO3, which is a known thermoelectric, and appropriately doped KNbO3 and rutile TiO2.
@article{arxiv.1602.05054,
title = {N-Type Oxide Thermoelectrics Via Visual Search Strategies},
author = {Guangzong Xing and Jifeng Sun and Khuong P. Ong and Xiaofeng Fan and Weitao Zheng and David J. Singh},
journal= {arXiv preprint arXiv:1602.05054},
year = {2016}
}