From design to device: challenges and opportunities in computational discovery of p-type transparent conductors

TL;DR

This paper discusses the challenges in translating computational predictions of p-type transparent conductors into real-world devices, highlighting gaps between theory and practical application in optoelectronics.

Contribution

It identifies key disconnects in the materials discovery pipeline and offers insights to improve the transition from computational predictions to functional devices.

Findings

High-throughput computational screening has identified potential p-type TCs.

Most predicted candidates have not achieved properties comparable to n-type TCs.

Scaling from computational predictions to commercial devices remains a significant challenge.

Abstract

A high-performance p-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 p-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 n-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 lab, 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 lab-grown films into real-world solar devices -- and share insights to inform future strategies for TC discovery and design.