# Influence of static disorder and polaronic band formation on interfacial electron transfer in organic photovoltaic devices

## TL;DR

This study uses quantum dynamical simulations to explore how static disorder and polaronic band formation affect interfacial electron transfer in organic photovoltaics, revealing that dynamic potentials hinder charge separation efficiency.

## Contribution

It provides microscopic evidence of how static and dynamic potentials influence charge-injection rates, highlighting the detrimental role of polaronic band formation caused by electron-vibration interactions.

## Key findings

- Dynamic potentials can form polaronic bands.
- Dynamic disorder significantly reduces charge-separation efficiency.
- Static disorder also impacts interfacial charge transfer.

## Abstract

Understanding the interfacial charge-separation mechanism in organic photovoltaics requires, due to its high level of complexity, bridging between chemistry and physics. To elucidate the charge separation mechanism, we present a fully quantum dynamical simulation of a generic one-dimensional Hamiltonian, which physical parameters model prototypical PCBM or $\text{C}_{60}$ acceptor systems. We then provide microscopic evidence of the influence random static and dynamic potentials have on the interfacial charge-injection rate. In particular, we unveil that dynamic potentials, due to strong electron-vibration interactions, can lead to the formation of polaronic bands. Such dynamical potentials, when compared to random static potentials, can provide the main detrimental influence on the efficiency of the process of interfacial charge-separation.