Design and screening of B-N functionalized non-fullerene acceptors for organic solar cells multiscale computation
The molecular engineering of small molecule non-fullerene acceptors (NFAs) is central to enhancing organic solar cell (OSC) performance. One of the effective strategies is the chemical tailoring of the ladder-type central π-core unit of NFAs. Especially boron-nitrogen (B-N) functionalized heterocycl...
Saved in:
Published in | Materials advances Vol. 4; no. 19; pp. 4425 - 4435 |
---|---|
Main Authors | , |
Format | Journal Article |
Published |
02.10.2023
|
Online Access | Get full text |
Cover
Loading…
Summary: | The molecular engineering of small molecule non-fullerene acceptors (NFAs) is central to enhancing organic solar cell (OSC) performance. One of the effective strategies is the chemical tailoring of the ladder-type central π-core unit of NFAs. Especially boron-nitrogen (B-N) functionalized heterocycles in ladder-type π-cores is considered a promising approach to boost the device performance by regulating energy levels, band gap, and photovoltaic properties of organic materials. Here, we employ a multiscale computational workflow to design acceptor-donor-acceptor (A-D-A) type B-N functionalized NFAs starting from well-defined building blocks representing the donor and acceptor units. Initial assessment of the dataset generated
via
quantum mechanical calculations revealed that B-N functionalization in the designed NFAs leads to a bathochromic shift in the absorption maximum in the near-infrared region with
Δ
LUMO
below 0.3 eV required for improved solar cell efficiency. Further, crucial threshold parameters are imposed on an initial database of 120 NFAs to screen and identify five potential candidate structures on which molecular dynamics simulations are performed to generate amorphous morphologies. Charge transport simulations on these morphologies exhibit ambipolar character with superior mobilities for holes and electrons compared to the parent molecule. Our design principle guides us in identifying novel NFAs with promising photovoltaic characteristics and highlights that precisely manipulating boron-nitrogen functionalization is a possible way toward high-efficiency OSCs.
Multiscale computation driven molecular engineering of small molecule non-fullerene acceptors for organic solar cells. |
---|---|
Bibliography: | https://doi.org/10.1039/d3ma00460k Electronic supplementary information (ESI) available: Chemical structure of donor polymer, energy levels, absorption spectra, exciton binding energy, quadrupole moment, open-circuit voltage and charge carrier mobility. See DOI |
ISSN: | 2633-5409 |
DOI: | 10.1039/d3ma00460k |