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

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Ha, Viet Anh [UCL] Yu, Guodong [UCL] Ricci, Francesco [UCL] Dahliah, Diana [UCL] van Setten, Michiel [UCL] Giantomassi, Matteo [UCL] Rignanese, Gian-Marco [UCL] Hautier, Geoffroy [UCL]

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2019
Language Anglais
Journal information "Physical Review Materials" - Vol. 3, no.3, p. 034601 (2019)
Peer reviewed yes
Publisher American Physical Society (APS)
e-issn 2475-9953
Publication status Publié
Affiliation UCL - SST/IMCN/MODL - Modelling
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Bibliographic reference Ha, Viet Anh ; Yu, Guodong ; Ricci, Francesco ; Dahliah, Diana ; van Setten, Michiel ; et. al. Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials. In: Physical Review Materials, Vol. 3, no.3, p. 034601 (2019)
Permanent URL http://hdl.handle.net/2078.1/214712