Localized surface plasmon resonances and electric field confinement in titanium carbide (Ti3C2) MXene nanoclusters

Phys Chem Chem Phys. 2021 Nov 24;23(45):25807-25816. doi: 10.1039/d1cp03960a.

Abstract

Two-dimensional metal carbides and nitrides, known as MXenes, are an emerging class of materials that are promising for a variety of applications. In this work, using time-dependent density functional theory calculations, we investigate the localized surface plasmon resonances and electric field confinement of pristine and surface-terminated [fluorinated (F) and/or oxidized (O)] mono-layered titanium carbide (Ti3C2) MXene nanoclusters. We found that the nanoclusters (Ti48C32, Ti48C32F32, and Ti48C32O32) exhibit broadband photoabsorption spectra and localized surface plasmon resonances even at low energy in the infrared region (a spectral range of interest for molecular sensing). In addition, the nanoclusters produce a sizable electric field confinement on the surface with a strength that varies with the F/O surface termination. Our findings provide significant theoretical insight into the optical and plasmonic properties of MXene nanoclusters.