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Investigation of process-structure-property relationship in ternary organic photovoltaics

Kaka, F and Khanna, S and Ramamurthy, PC and Choudhury, A (2020) Investigation of process-structure-property relationship in ternary organic photovoltaics. In: Journal of Applied Physics, 128 (14).

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Official URL: https://dx.doi.org/10.1063/5.0020863


Organic photovoltaics (OPVs) have held on to the race for providing a sustainable source of energy for more than two decades, and ternary OPVs have emerged as a promising candidate for harnessing solar energy. While the ternary OPVs have potential, optimization of the process parameters, particularly for deriving active-layer morphologies with high efficiencies, is non-trivial as the parameter space is large and a theoretical framework is necessary. This is specifically important for determining the appropriate compositions of the ternary blend which, upon phase-separation, lead to the formation of the heterogenous active layer with a distribution of three phases. In this paper, we present an approach for deriving both the process-structure and structure-property correlations based on the diffuse-interface approach. Herein, we derive process-structure correlations using phase-field simulations based on the Cahn-Hilliard formalism for modeling phase-separation in ternary systems where a third component that acts as an acceptor is added to a binary OPV. This leads to structures that can be classified as donor-acceptor-acceptor. Thereafter, we derive the structure-property correlations again using a diffuse interface approach for deriving the electronic properties such as the efficiency, fill-factor, short-circuit current, and the open-circuit voltages for the simulated microstructures involving the three phases in the active layer. Thus, using a combination of the process-structure and structure-property correlations, optimal compositions can be determined. Further, in order to expedite the theoretical prediction, a robust and elegant data analytics model is built using dimensionality reduction techniques. © 2020 Author(s).

Item Type: Journal Article
Publication: Journal of Applied Physics
Publisher: American Institute of Physics Inc.
Additional Information: The copyright of this article belongs to American Institute of Physics Inc.
Keywords: Data Analytics; Dimensionality reduction; Electronic properties; Open circuit voltage; Phase separation; Solar energy, Dimensionality reduction techniques; Optimal composition; Organic photovoltaics; Phase-field simulation; Process-structure-property relationship; Simulated microstructures; Structure-property correlation; Theoretical framework, Structural properties
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 13 Jan 2021 08:40
Last Modified: 13 Jan 2021 08:40
URI: http://eprints.iisc.ac.in/id/eprint/67360

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