From Design to Device: Challenges and Opportunities in Computational Discovery of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>p</mml:mi></mml:math>-Type Transparent Conductors

A high-performance <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><a:mi>p</a:mi></a:math>-type transparent conductor (TC) does not yet exist but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices. High-throughput computational material screenings have been a promising approach to filter databases and identify new <d:math xmlns:d="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><d:mi>p</d:mi></d:math>-type TC candidates and some of these predictions have been experimentally validated. However, most of these predicted candidates do not have experimentally achieved properties on par with <g:math xmlns:g="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><g:mi>n</g:mi></g:math>-type TCs used in solar cells and therefore have not yet been used in commercial devices. Thus, there is still a significant divide between transforming predictions into results that are actually achievable in the laboratory and an even greater lag in scaling predicted materials into functional devices. In this perspective, we outline some of the major disconnects in this materials discovery process—from scaling computational predictions into synthesizable crystals and thin films in the laboratory to scaling laboratory-grown films into real-world solar devices—and share insights to inform future strategies for TC discovery and design. Published by the American Physical Society 2024