Accelerating organic solar cell material's discovery: high-throughput screening and big data

• Published in: Energy & environmental science Vol. 14; no. 6; pp. 3301 - 3322
• Main Authors: Rodríguez-Martínez, Xabier, Pascual-San-José, Enrique, Campoy-Quiles, Mariano
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.01.2021; The Royal Society of Chemistry
• Subjects: Algorithms; Big Data; Chemistry; Computer applications; Experimentation; Fabrication; High-throughput screening; Learning algorithms; Machine learning; Molecular structure; Photovoltaic cells; Photovoltaics; Polymers; Prototyping; Screening; Solar cells
• ISSN: 1754-5692; 1754-5706
• DOI: 10.1039/d1ee00559f

The discovery of novel high-performing materials such as non-fullerene acceptors and low band gap donor polymers underlines the steady increase of record efficiencies in organic solar cells witnessed during the past years. Nowadays, the resulting catalogue of organic photovoltaic materials is becoming unaffordably vast to be evaluated following classical experimentation methodologies: their requirements in terms of human workforce time and resources are prohibitively high, which slows momentum to the evolution of the organic photovoltaic technology. As a result, high-throughput experimental and computational methodologies are fostered to leverage their inherently high exploratory paces and accelerate novel materials discovery. In this review, we present some of the computational (pre)screening approaches performed prior to experimentation to select the most promising molecular candidates from the available materials libraries or, alternatively, generate molecules beyond human intuition. Then, we outline the main high-throuhgput experimental screening and characterization approaches with application in organic solar cells, namely those based on lateral parametric gradients (measuring-intensive) and on automated device prototyping (fabrication-intensive). In both cases, experimental datasets are generated at unbeatable paces, which notably enhance big data readiness. Herein, machine-learning algorithms find a rewarding application niche to retrieve quantitative structure–activity relationships and extract molecular design rationale, which are expected to keep the material's discovery pace up in organic photovoltaics.