A Novel Sensing Method to Detect Malachite Green Contaminant on Silicon Substrate Using Nonlinear Optics.

We propose a nonlinear-optics-based nanosensor to detect malachite green (MG) contaminants on semiconductor interfaces such as silicon (Si). Applying the simplified bond hyperpolarizability model (SBHM), we simplified the second-harmonic generation (SHG) analysis of an MG-Si(111) surface and were able to validate our model by reproducing experimental rotational anisotropy (RA) SHG experiments. For the first time, density functional theory (DFT) calculations using ultrasoft pseudopotentials were implemented to obtain the molecular configuration and bond vector orientation required by the SBHM to investigate and predict the second-harmonic generation contribution for an MG-Si 001 surface.