Publication date: 17th February 2025
A fundamental understanding of the photophysics of organic photovoltaics (OPV) at the molecular level remains a major challenge, limiting the rational design of novel materials with enhanced properties. To help bridge this knowledge gap, we developed a novel multi-scale methodology that integrates Quantum Mechanics (QM) calculations with Classical Molecular Dynamics (CMD) simulations in a sequential QM/CMD framework to explore the ground- and excited-state properties of OPV materials. Our approach begins with CMD simulations of macromolecules (oligomer models) in solution, followed by simulating film formation via solvent evaporation. Further CMD simulations are then conducted on the resulting films to generate uncorrelated configurations for subsequent QM calculations. These calculations employ density functional theory (DFT), time-dependent DFT (TD-DFT), and the wavefunction-based ADC(2) (second-order algebraic-diagrammatic construction) method, together with an electronic embedding scheme to explicitly account for environmental effects. We have applied this multi-scale methodology to study (i) the PF5-Y5 polymer(1,2), a model system for covalently bound donor-acceptor interfaces, and (ii) water/alcohol-processable quinoxaline (Qx)-based polymer donors(3), such as P(Qx8O-T). Key findings include the influence of molecular structure (e.g., OEG vs. alkyl side chains) on solution dynamics and intermolecular interactions, as well as the stabilization of π-π stacking conformations in films after solvent evaporation. Our analysis quantifies the effects of molecular dynamics and environment on electronic transitions, providing an improved description of optical absorption. Notably, double-hybrid functionals, incorporating a second-order perturbation (MP2) contribution in their formulation, delivered the most accurate TD-DFT predictions of singlet-triplet energy gaps, validated by experimental data. This study highlights the importance of incorporating disorder, dynamics, and molecular environment effects to accurately model the electronic properties of OPV materials, offering insights for the design of next-generation photovoltaic systems.
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