Combining experimental and computational methods to unravel the dynamical structure of photoelectrosynthetic interfaces

TL;DR

This paper reviews how combining experimental and computational methods can help understand the dynamic atomic structure of photoelectrosynthetic interfaces, crucial for improving device performance.

Contribution

It introduces integrated experimental-computational approaches to study the dynamic structure of photoelectrosynthetic interfaces, aiding in the development of better passivation layers.

Findings

Atomistic understanding of interface dynamics is achievable through combined methods.

Interface structure influences electronic and electrochemical performance.

Insights may lead to improved passivation layers for devices.

Abstract

At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical performance of devices, yet this structure is often highly dynamic both in the time-domain and upon applied potentials. We discuss the arising challenges from this dynamical nature and review recent approaches to gain an atomistic understanding of the involved processes, which increasingly involves a combination of experimental and computational methods. Bearing a similarity to solid-electrolyte interphase formation in batteries, their apprehension could help to develop functional passivation layers for high-performance photoelectrosynthetic devices.