4.8 Article

Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C70 Organic Photovoltaic System

Journal

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 3, Pages 763-769

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c03618

Keywords

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Funding

  1. Department of Energy (DOE), Basic Energy Sciences through the Chemical Sciences, Geosciences and Biosciences Division [DE-SC0016501]
  2. National Natural Science Foundation of China [21903054]
  3. Program for Eastern Young Scholar at Shanghai Institutions of Higher Learning
  4. National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
  5. NSF [OAC 1531814]

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Organic photovoltaics (OPV) is an emerging solar cell technology that offers advantages such as low-cost manufacturing, transparency, and solution processability. However, the performance of OPV devices is still disappointing compared to their inorganic counterparts, and there is a need for better understanding of how controlling the molecular-level morphology can impact performance.
Organic photovoltaics (OPV) is an emerging solar cell technology that offers vast advantages such as low-cost manufacturing, transparency, and solution processability. However, because the performance of OPV devices is still disappointing compared to their inorganic counterparts, better understanding of how controlling the molecular-level morphology can impact performance is needed. To this end, one has to overcome significant challenges that stem from the complexity and heterogeneity of the underlying electronic structure and molecular morphology. In this Letter, we address this challenge in the context of the DBP/C-70 OPV system by employing a modular workflow that combines recent advances in electronic structure, molecular dynamics, and rate theory. We show how the wide range of interfacial pairs can be classified into four types of interfacial donor-acceptor geometries and find that the least populated interfacial geometry gives rise to the fastest charge transfer (CT) rates.

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