Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium.
Nat Commun. 2013;4:2292. doi: 10.1038/ncomms3292.
The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type transparent conducting oxides are present in many devices, their p-type counterparts are not largely commercialized, as they exhibit much lower carrier mobilities due to the large hole effective masses of most oxides. Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.
开发高性能透明导电氧化物对于从透明电子学器件到太阳能电池等许多技术都至关重要。虽然 n 型透明导电氧化物存在于许多器件中，但由于大多数氧化物的空穴有效质量较大，其 p 型对应物并未得到大规模商业化，因为它们的载流子迁移率要低得多。在这里，我们对数千种二元和三元氧化物进行了高通量的计算搜索，并确定了几种极具前景的化合物，它们具有极低的空穴有效质量（比最先进的 p 型透明导电氧化物低一个数量级），同时还具有宽的带隙。除了发现特定的化合物外，我们研究结果的化学推理为未来 p 型透明导电氧化物的设计和开发开辟了新的方向，超越了当前基于 Cu 的化学方法。
