High-throughput ab initio search for transparent conducting materials

With the progress of supercomputers and simulation codes, ab initio calculations have reached a level of maturity which makes it possible to screen thousands of materials searching for specific simple properties. In this talk, we will present this so-called high-throughput ab initio approach and the recent progress achieved in this framework. Its potential will be illustrated with the search for transparent conducting materials (TCMs).

TCMs are critical to many technologies from solar cells to electronics. However, finding materials that combine the two antagonistic properties of large conductivity and transparency to the visible light can be extremely challenging. Combining different ab initio techniques from density functional theory to many-body perturbation theory, we evaluated thousands of materials in terms of essential TCM properties (e.g., band gap and carrier transport). From these results, we will present interesting new compounds as well as discuss the chemistries likely to form high performance TCMs.

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