galli, TIAN | pnas
Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments
Zifan Ye, Aleksander Prominski, Bozhi Tian, and Giulia Galli
PNAS
Published 16 November 2021
DOI: 10.1073/pnas.2114929118
Abstract
Probing electrified interfaces is critical to understanding a myriad of phenomena relevant to transient electronics, photoelectrochemical modulation of biological cells and tissues, and photoelectrocatalysis. However, it remains challenging to devise atomistic models of electrified interfaces that can be used to predict electrochemical processes at the microscopic scale. We present a theoretical study of the hydrogenated silicon/water interface, validated by experiments, and we show that by performing quantum simulations and electronic structure calculations based on first principles one can reliably predict capacitive and Faradaic currents at the electrified interface. Our combined simulation and experimental strategy provide a protocol to understand, at the atomistic level, several properties of Si-based electrochemical or photoelectrochemical devices of interest to transient electronics and biomodulation applications.