ArticleProceedings of the National Academy of Sciences of the United States of America2021
Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- First-principles approaches and concepts to simulate electrochemical interfaces.Nature reviews. Chemistry · 2026Review
- Tuning water dissociation at oxide-electrolyte interfaces with electric fields.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Exploring Present and Future Directions in Nano-Enhanced Optoelectronic Neuromodulation.Accounts of chemical research · 2024Review
- Connection between water's dynamical and structural properties: Insights from ab initio simulations.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
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4 authors.
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Abstract
Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first-principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.
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