Designing of small organic non-fullerene (NFAs) acceptor molecules with an A−D−A framework for high-performance organic solar cells: A DFT and TD-DFT method

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

BACKGROUND Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, wher...

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals i...

High‐Performance Non‐Fullerene Organic Solar Cells Based on a Selenium‐Containing Polymer Donor and a Twisted Perylene Bisimide Acceptor

A novel polymer donor (PBDTS-Se) is designed to match with a non-fullerene acceptor (SdiPBI-S). The corresponding solar cells show a high efficiency of 8.22%, which result from synergetic improvements of light harvesting, charge carrier transport and collection, and morphology. The results indicate that rational design of novel donor materials is important for non-fullerene organic solar cells.

Characterization of High-Performance Organic Dyes for Dye- Sensitized Solar Cell: A DFT/TDDFT Study

A high performance three-dimensional thiophene-annulated perylene dye as an acceptor for organic solar cells.

A high performance three-dimensional (3D) thiophene-annulated perylene dye, namely tetra-PBI-S, was designed and synthesized. The appropriate LUMO level, balanced carrier mobilities and favourable phase separation make tetra-PBI-S based solar cells show a much higher power conversion efficiency (PCE) of 6.2% than tetra-PBI based solar cells with a PCE of 3.6%.