Journal
ACS APPLIED ENERGY MATERIALS
Volume 4, Issue 4, Pages 4002-4011Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsaem.1c00375
Keywords
organic solar cells; nonfullerene acceptors; isomerization; molecular packing; density functional theory; molecular dynamics
Funding
- Department of the Navy, Office of Naval Research [N00014-20-1-2110]
- DOD High Performance Computing Modernization Program
- Georgia Institute of Technology
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The study investigates the impact of molecular packing on the performance of organic solar cells, revealing the influence of packing configurations on electronic properties and essential rate-dependent processes. It demonstrates that power conversion efficiencies in some blends could be enhanced by better control of packing configurations.
The nature of the molecular packing within the active layer has a significant impact on the performance of organic solar cells. In pure phases, the packing configurations modulate the electronic properties and energy differences between states that govern charge-transport rates. At donor and acceptor interfaces, the molecular configurations control the electronic couplings and charge-transfer state energies associated with exciton dissociation and charge recombination. Here, we determine the impact of isomerization in the nonfullerene acceptors FNIC1 and FNIC2, using a combination of density functional theory calculations and molecular dynamic simulations. We compare the molecular packings found in the bulk heterojunctions with the polymer donor PTB7-Th (PTB7-Th:FNIC1 and PTB7-Th:FNIC2) and correlate their configurations with the electronic properties and essential rate-dependent processes. We also consider a fullerene-based system with the same polymer donor (PTB7-Th:PC71BM) to assess the fundamental differences between fullerene and nonfullerene acceptors in terms of these properties. We demonstrate several factors that contribute to the experimentally observed power conversion efficiencies in these systems. Importantly, the power conversion efficiencies in some of these blends could be enhanced via better control of the packing configurations.
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