Exciton Transfer in Organic Photovoltaic Cells: A Role of Local and Nonlocal Electron-Phonon Interactions in a Donor Domain

Abstract

We theoretically investigate an exciton transfer process in a donor domain of organic photovoltaic cells focusing on the roles of local and nonlocal electron-phonon interactions. Our model consists of a three-level system described by the Holstein-Peierls Hamiltonian coupled to multiple heat baths for local and nonlocal molecular modes characterized by Brownian spectral distribution functions. We chose tetracene as a reference donor molecule, where the spectral distribution functions of the local and nonlocal modes exist. We then employ the reduced hierarchy equations of motion (HEOM) approach to simulating the dynamics of the system under the influence of the environment as a function of the electron-phonon coupling strength and temperature. We rigorously calculate the reduced density matrix elements to explain the timescale of dynamics under the influence of the dissipative local and nonlocal modes. The results indicate that the strong nonlocal electron-phonon interaction under high temperature conditions favors the exciton transfer process and enhances the efficiency of organic photovoltaic materials, while the lifetime of the exciton becomes shorter due to a low frequency local mode.

23 pages 6 figures

References in corpus (9)

• Perspective: Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM)
• Long-Lived Electronic Coherence in Dissipative Exciton-Dynamics of Light-Harvesting Complexes
• Reduced hierarchical equations of motion in real and imaginary time: Correlated initial states and thermodynamic quantities
• Real-Time and Imaginary-Time Quantum Hierarchal Fokker-Planck Equations
• Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra
• Quantum coherence and carriers mobility in organic semiconductors
• Removing instabilities in the hierarchical equations of motion: exact and approximate projection approaches
• On the Munn-Silbey approach to polaron transport with off-diagonal coupling
• An exciton-coupled electron transfer process controlled by non-Markovian environments

Cited by in corpus (7)

• Survey of the Hierarchical Equations of Motion in Tensor-Train format for non-Markovian quantum dynamics
• Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
• Simulation of absorption spectra of molecular aggregates: a Hierarchy of Stochastic Pure States approach
• Optical response of laser-driven charge-transfer complex described by Holstein-Hubbard model coupled to heat baths: Hierarchical equations of motion approach
• Non-Markovian skin effect
• Hierarchical equations of motion for multiple baths (HEOM-MB) and their application to Carnot cycle
• Excitons: Energetics and spatio-temporal dynamics