类型(生物学)
电子迁移率
材料科学
兴奋剂
氧化物
分析化学(期刊)
光电子学
化学
冶金
生态学
色谱法
生物
作者
Viet-Anh Ha,Guodong Yu,Francesco Ricci,Diana Dahliah,Michiel J. van Setten,Matteo Giantomassi,Gian‐Marco Rignanese,Geoffroy Hautier
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2019-03-04
卷期号:3 (3)
被引量:16
标识
DOI:10.1103/physrevmaterials.3.034601
摘要
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, non-oxides might perform better than traditional $p$-type TCMs (oxides) in terms of mobility. We report on a high-throughput (HT) computational search for non-oxide $p$-type TCMs from a large dataset of more than 30,000 compounds which identified CaTe and Li$_\textrm{3}$Sb as very good candidates for high-mobility $p$-type TCMs. From our calculations, both compounds are expected to be $p$-type dopable: intrinsically for Li$_\textrm{3}$Sb while CaTe would require extrinsic doping. Using electron-phonon computations, we estimate hole mobilities at room-temperature to be about 20 and 70 cm$^2$/Vs for CaTe and Li$_\textrm{3}$Sb, respectively. The computed hole mobility for Li$_\textrm{3}$Sb is quite exceptional and comparable with the electron mobility in the best $n$-type TCMs.
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