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Confinement on the optical response in h-BNCs: Towards highly efficient SERS-active 2D substrates
Marcos Mandado1, Nicolás Ramos-Berdullas1
1Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310 Vigo, Spain.
Summary
Hybrid boron-nitrogen-carbon (h-BNC) 2D structures offer tunable optical properties. Boron-nitride strings confine optical modes in nanographenes, enabling enhanced Raman spectroscopy applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional hybrid structures of boron, nitrogen, and carbon (h-BNCs) exhibit tunable optical responses.
- Controlled synthesis of h-BNCs has spurred significant experimental and theoretical interest.
Purpose of the Study:
- Investigate optical response confinement in h-BNC 2D structures due to boron-nitride (BN) strings.
- Characterize the number of BN strings needed to isolate optical modes of nanographene.
Main Methods:
- Time-dependent density functional theory (TDDFT).
- Electron density response properties.
- Analysis of optical modes in benzene and pyrene nanoisland models.
Main Results:
- At least 3 BN strings (NBN ≥ 3) are sufficient to isolate nanographene optical modes.
- Excitation wavelengths and transition densities remain confined within the nanoisland for NBN ≥ 3.
- Raman enhancement factors of 106 observed for water vibrational modes using activated electromagnetic 'hot spots'.
Conclusions:
- h-BNCs provide tunable optical absorption bands by altering nanographene size and morphology.
- These structures are ideal for developing platforms for surface-enhanced Raman spectroscopy (SERS).
- The confined optical modes and potential for electromagnetic enhancement make h-BNCs promising for SERS applications across various laser sources.
