MODELLING OF CONTACT AND ADHESION AT INTERFACES IN BULK HETEROJUNCTION SOLAR CELLS

MODELLING OF CONTACT AND ADHESION AT INTERFACES IN BULK HETEROJUNCTION SOLAR CELLS

Abstract:

Bulk heterojunction solar cells (BHJSCs) have gained considerable attention due to their potential for efficient and cost-effective solar energy conversion. The performance of BHJSCs critically depends on the interfaces between the active layer and the charge extraction layers, which play a crucial role in charge generation, transport, and collection processes. Understanding and optimizing the contact and adhesion properties at these interfaces are essential for enhancing the overall device performance.

This abstract presents an overview of the modelling approaches employed to investigate the contact and adhesion phenomena at the interfaces in bulk heterojunction solar cells. The complex nature of these interfaces, comprising organic and inorganic materials with different electronic and mechanical properties, poses challenges for experimental characterization and optimization. Consequently, computational modelling techniques provide valuable insights into the underlying physics and enable the prediction of interface properties.

The modelling methodologies encompass a multi-scale approach, integrating atomistic simulations, molecular dynamics, and continuum mechanics. Atomistic simulations aid in understanding the atomic-level interactions, electronic structure, and charge transfer mechanisms at the interfaces. Molecular dynamics simulations provide insights into the mechanical behavior, surface roughness, and intermolecular interactions, contributing to the adhesive properties. Continuum mechanics models address the macroscopic behavior, such as stress distribution and deformation, by incorporating the interface properties obtained from atomistic and molecular simulations.

Additionally, advanced computational techniques like density functional theory (DFT) and finite element analysis (FEA) are employed to simulate the electronic structure and mechanical response at the interfaces. These simulations assist in optimizing the choice of materials, interface engineering strategies, and device architectures to enhance charge carrier extraction and minimize recombination losses.

The outcomes of these modelling studies facilitate the design and optimization of bulk heterojunction solar cells by providing a fundamental understanding of the contact and adhesion mechanisms at the interfaces. The insights gained from these simulations aid in the development of novel materials, interfacial engineering strategies, and device architectures, ultimately leading to improved solar cell efficiency, stability, and long-term performance.

Keywords: Bulk heterojunction solar cells, interfaces, contact, adhesion, modelling, atomistic simulations, molecular dynamics, continuum mechanics, density functional theory, finite element analysis.

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