Transparent conducting materials discovery using high-throughput computing

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-thr...

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Bibliographic Details
Published in:npj computational materials 2019-06, Vol.5 (1), Article 63
Main Authors: Brunin, Guillaume, Ricci, Francesco, Ha, Viet-Anh, Rignanese, Gian-Marco, Hautier, Geoffroy
Format: Article
Language:English
Subjects:
639/301/1005/1007
639/301/1034/1037
639/301/119/1000
639/301/119/995
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computation
Computational Intelligence
Computer applications
Material properties
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Photovoltaic cells
Review Article
Solar cells
Theoretical
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Summary: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.
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-019-0200-5