Raman Spectra of Electrified Si-Water Interfaces: First-Principles Simulations.
J Phys Chem Lett
; 15(1): 51-58, 2024 Jan 11.
Article
en En
| MEDLINE
| ID: mdl-38128587
ABSTRACT
We investigate the Raman spectra of liquid water in contact with a semiconductor surface using first-principles molecular dynamics simulations. We focus on a hydrogenated silicon-water interface and compute the Raman spectra from time correlation functions of the polarizability. We establish a relationship between Raman spectral signatures and structural properties of the liquid at the interface, and we identify the vibrational impacts of an applied electric field. We show that negative bias leads to a reduction of the number of hydrogen bonds (HBs) formed between the surface and the topmost water layer and an enhancement of the HB interactions between water molecules. Instead, positive bias leads to an enhancement of both the HB interactions between water and the surface and between water molecules, creating a semi-ordered interfacial layer. Our work provides molecular-level insights into electrified semiconductor/water interfaces and the identification of specific structural features through Raman spectroscopy.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos