Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C 60 Organic Photovoltaic System
Year: 2020
Type: article
Abstract: The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level exploration of the ensemble of interfacial donor-acceptor pair geometries and the charge-transfer (CT) rates to which they give rise. Our approach combines molecular-dynamics simulations, electronic structure calculations, machine learning, and rate theory. This approach is applied to the boron subphthalocyanine chloride (donor) and ${\mathrm{C}}_{60}$ (acceptor) OPV system. We find that the interface is dominated by a previously unreported donor-acceptor pair edge geometry, which contributes significantly to device performance in a manner that depends on the initial conditions. Quantitative relations between the morphology and CT rates are established, which can be used to advance the design of more efficient OPV devices.
Source: Physical Review Applied
Authors: Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Eitan Geva, Barry D. Dunietz, Xiang Sun, Margaret S. Cheung
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Awards: POST-MARCUS THEORY AD SIMULATION OF INTERFACIAL CHARGE TRANSFER DYNAMICS IN ORGANIC SEMICONDUCTING MATERIALS, G42916606, MRI: Acquisition of a High Performance Computing System for Science and Engineering Research and Education at the University of Houston, Charge transfer, injection and mobility in organic semi-conducting materials: modeling for insight on mechanistic aspects, Center for Theoretical Biological Physics - Houston
OpenAlex ID: W3031238843