High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Abstract

In the recent past, optoelectronic semiconductors have attracted significant research attention both experimentally and theoretically toward large-scale applications in energy conversion, lighting, imaging, detection, and so on. With advancement in computing power and rapid development of computational algorithms, scientific community resorts to materials simulation to explore the hidden potential behind thousands of potentially unknown materials within short timeframes that the real experiments might take a long time. Within this context, the high-throughput (HT) computational materials screening has emerged as a useful tool to accelerate materials discovery, especially in the field of optoelectronic semiconductors. One of the important consequences is the construction of a number of material databases containing wide range of functional materials with their diverse physical properties and applications. Herein, we reviewed the recent progress on HT computational screening of optoelectronic semiconductors, with focus on photovoltaic solar absorbers, photoelectrochemical cells, semiconductor light-emitting diodes, and transparent conducting materials. We have also summarized the general workflow of HT computational screening, released workhorse models, and existing material databases. Finally, we offer perspectives for future research with a hope that this study could inspire new ideas for computational-driven optoelectronic semiconductor discovery in the HT routine. This article is categorized under: Structure and Mechanism > Computational Materials Science K E Y W O R D S first principles calculations, high-throughput, materials by design, optoelectronic semiconductors 1 | INTRODUCTION The excessive use of fossil fuels has caused global energy crisis and environmental concerns at the current stage. 1 Finding and designing novel energy materials is the key to sustainable development of human society. 2-4 Additionally, the information and electronic devices are widely used in industrials, astronautic, environmental, medical, and biological fields. 5 Materials with low cost and superior electroluminescence performance are the metrics for the development of

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