Computational chemistry advances on benzodithiophene-based organic photovoltaic materials
Felipe A. Angel, María Belén Camarada, Ignacio A. Jessop
Abstract
Over the past years, highly efficient conjugated polymers and small molecules have led to the development of organic photovoltaics (OPVs) as a promising alternative to conventional solar cells. Among the many designs, benzodithiophene (BDT)-based systems have achieved outstanding power conversion efficiency (PCE), breaking the 10% PCE barrier in the single-junction OPV devices. However, the precise molecular design of BDT-based materials to tune optical and electrochemical properties, morphology, and interaction between layers remains a challenge. At this point, computational chemistry provides an excellent option to supplement traditional characterization methods and, as a vital tool for designing new systems, understanding their structure–property relationship, predicting their performance, and speeding up OPV research. Hence, this review focused on advances in theoretical simulations of BDT-based OPVs during the last decade. First, a brief introduction of theoretical methodologies, including molecular dynamics simulations and quantum-chemical methods, is given. Then, selected examples of BDT-based materials that have shown great potential to generate high-efficiency devices were reviewed, considering DFT, deterministic, and stochastic methods. Finally, prospects and challenges are pointed out for the future design of improved OPVs.