Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study

Abstract

Fossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of research fields. Polymer solar cells (PSCs) hold promise for their potential to be used as low-cost and efficient solar energy converters. PSCs have been commonly made from bicontinuous polymer:fullerene composites or so-called bulk heterojunctions. The conjugated polymer donors and the fullerene derivative acceptors are the key materials for high performance PSCs. In the present study, we have performed density functional theory calculations to investigate the electronic structures and magnetic properties of several representative C60 fullerene derivatives, seeking ways to improve their efficiency as acceptors of photovoltaic devices. In our survey, we have successfully correlated the LUMO energy level as well as chemical hardness, hyper-hardness, nucleus-independent chemical shift, and static dipole polarizability of PC60BM-like fullerene derivative acceptors with the experimental open circuit voltage of the photovoltaic device based on the P3HT:fullerene blend. The obtained structure-property correlations allow finding the best fullerene acceptor match for the P3HT donor. For this purpose, four new fullerene derivatives are proposed and the output parameters for the corresponding P3HT-based devices are predicted. It is found that the proposed fullerene derivatives exhibit better photovoltaic properties than the traditional PC60BM acceptor. The present study opens the way for manipulating fullerene derivatives and developing promising acceptors for solar cell applications.

Cn and Cn‐1B Fullerenes as Potential Nanovehicles for Piribedil Neuroprotective Drug (n=20, 36 and 60)

“…For pristine fullerenes, the charge distribution is generally homogenously allocated, and some regions are colored in blue, meaning that they present low electron density. This concurs with reports that indicate that fullerenes can act as electron acceptor systems . Contrarily, boron‐doped fullerenes present a significantly low electron density region in the vicinity of the boron atom.…”

Carbon Nanomaterials for the Treatment of Heavy Metal-Contaminated Water and Environmental Remediation

“…They have a hydrophobic character, high electron affinity and high surface to volume ratio, and surface defects. These unique physicochemical properties make them an ideal material for various applications such as semiconductors, electronics, biomedical sciences, solar cells, sensors, cosmetics, artificial photosynthesis, and surface coatings [50–52]. Brunet et al showed that hydrophilic functionalized fullerenes (C 60 ) have also been applied for the killing of the pathogenic microorganisms in water by utilizing a photocatalytic process.…”

Evaluation of the Effects of Carbon 60 Nanoparticle Exposure to Adult Zebrafish: A Behavioral and Biochemical Approach to Elucidate the Mechanism of Toxicity

“…Over the years, a sharp increase in the usage of these materials in various industry and health fields resulted in their copious release into the environment and aquatic biota [3,4]. Carbon 60 nanoparticles (C 60 NPs) have been used in many commercial processes and industrial products such as IT (intelligent technology) devices and diagnostics, as well as in environmental, pharmaceutical, superconductor, and energy industries [5,6]. Fullerenes are the third pure form of carbon.…”