Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials

High-performance p -type transparent conducting materials (TCMs) must exhibit a rare combination of properties including high mobility, transparency, and p -type dopability. The development of high-mobility/conductivity p -type TCMs is necessary for many applications such as solar cells or transparent electronic devices. Oxides have been traditionally considered as the most promising chemical space to dig out novel p -type TCMs. However, nonoxides might perform better than traditional p -type TCMs (oxides) in terms of mobility. We report on a high-throughput computational search for nonoxide p -type TCMs from a large data set of more than 30 000 compounds which identified CaTe and Li₃Sb as very good candidates for high-mobility p -type TCMs. From our calculations, both compounds are expected to be p -type dopable: intrinsically for Li₃Sb while CaTe would require extrinsic doping. Using electron-phonon computations, we estimate hole mobilities at room temperature to be about 20 and 70 cm²/V s for CaTe and Li₃Sb , respectively. These are "upper bound" values as only scattering with phonons is taken into account. The computed hole mobility for Li₃Sb is quite exceptional and comparable with the electron mobility in the best n -type TCMs.