Review: materials and modelling for organic photovoltaic devices

Abstract

This review gives a simple and pedagogical introduction to the field of materials and their modelling for the active layer in organic photovoltaic devices. It gives a perspective on past work and a summary of the current state of the art. Given the extremely fast changes on-going in this field, it is hoped that this contribution will serve as both a timely snapshot and a pedagogical entry point to this fascinating subject. Furthermore, an example is given of how modelling can enhance the understanding of the structures and qualities of materials using a leading low-bandgap polymer donor and non-fullerene acceptor pair (PM6 and Y6).

Ferrocene donor linked to pyridine/pyridinium acceptor via a systematically enlarged π-linker

“…Moreover, the ICT in organic D–π–A molecules is tuneable within a broad range, which allows tailoring their properties towards particular applications across organic electronics and photonics. Push–pull molecules are commonly found as active substances of organic light-emitting diodes (OLED), 2 organic field-effect transistors (OFET), 3 organic photovoltaic cells (OPVC) 4 and dye-sensitized solar cells (DSSC). 5 Due to their dipolar and polarizable structure, organic push–pull chromophores found also numerous applications across nonlinear optics (NLO).…”

Recent advances in small molecular design for high performance non-fullerene organic solar cells

“…Researchers have designed and synthesized a lot of small molecule acceptors 134–136 with excellent properties through the strategies of side chain optimization, end group adjustment and center core regulation, together with device optimization achieved PCE higher than 18%. These explorations based on small molecule acceptors not only improved the PCE of polymer donor/small molecule acceptor type OSCs, but also proved the application prospects of small molecule electron acceptors.…”

Synthesis of n‐type [60]Fullerene Derivatives with Sterically Bulky tert‐Butyl Groups for Vacuum Deposition Processes

“…We synthesized compounds 4-7 and reference compound 8 via the acid-catalyzed reaction of Ntosyl [1,2]aziridino[60]fullerene, [19] which treated with phenol in the presence of a catalyst (TfOH) at 100 °C provided the target products (Scheme 2). Table 2 shows substitutions of compounds 4-8 and yields of isolated products: 4 (63.4%), 5 (31.6%), 6 (78.9%), 7 (71.2%) and 8 (34.7%).…”

“…Research into organic electronics is driven by the commercialization of organic light-emitting diodes and has expanded into other emerging applications, such as organic photovoltaics (OPVs), [1,2] organic photodetectors, [3][4][5] organic photodiodes (OPDs), [6,7] and organic imaging sensors. [8][9][10] In these emerging applications, bulk heterojunction (BHJ) structures are used as the light-absorbing layers, which consist of a random mixture of p-type and n-type organic semiconductors.…”