Theoretical and Experimental Studies of Ti3C2 MXene for Surface-Enhanced Raman Spectroscopy-Based Sensing

Abstract Recent advances in MXenes with high carrier mobility show great application prospects in the surface-enhanced Raman scattering (SERS) field. However, challenges remain regarding the improvement of the SERS sensitivity. Herein, an effective strategy considering charge-transfer resonance for semiconductor-based substrates is presented to optimize the SERS sensitivity with the guidance of the density functional theory calculation. The theoretical calculation predicted that the excellent SERS enhancement for methylene blue (MeB) on Ti3C2 MXene can be excited by both 633 and 785 nm lasers, and the Raman enhanced effect is mainly originated from the charge-transfer resonance enhancement. In this work, the Ti3C2 MXenes exhibit an excellent SERS sensitivity with an enhancement factor of 2.9 × 106 and a low detection limit of 10–7 M for MeB molecules. Furthermore, the SERS enhancement of Ti3C2 and Au–Ti3C2 substrates exhibit higher selectivity on different molecules, which contributes to the detection of target molecules in complex solution environments. This work can provide some theoretical and experimental basis for the research on SERS activity of other MXene materials.