Transparent conducting materials discovery using high-throughput computing
Review Article | OPEN | Published: 04 June 2019
Transparent conducting materials discovery using high-throughput computing
Guillaume Brunin, Francesco Ricci, Viet-Anh Ha, Gian-Marco Rignanese & Geoffroy Hautier
npj Computational Materials 5, Article number: 1 (2019)
Abstract
Transparent conducting materials (TCMs) are required in many applications from solar cells to transparent electronics. Developing high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type materials. Recently, high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials discovery. In this review, we discuss how this approach has been applied for identifying TCMs. We provide a brief overview of the different materials properties of importance for TCMs (e.g., dopability, effective mass, and transparency) and present the ab initio techniques available to assess them. We focus on the accuracy of the methodologies as well as their suitability for high-throughput computing. Finally, we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.
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https://www.nature.com/articles/s41524-019-0200-5