Interface plasmon damping in the Cd33Se33/Ti2C MXene heterostructure

MXenes, a class of two-dimensional materials, have shown immense potential in various applications such as energy storage, electromagnetic shielding, solar cells, smart fabrics, optoelectronics, and plasmonics. In this study, we employ first-principles density functional theory (DFT) and time-dependent DFT calculations to investigate a semiconductor-metal heterostructure composed of a Cd33Se33 cluster and Ti2C MXene monolayer flakes. Our research focuses on the formation and damping of localized surface plasmon resonances (LSPRs) within this heterostructure. We discover that the Cd33Se33/Ti2C interface gives rise to a Schottky barrier. Importantly, this interface formation results in the damping of the Ti2C LSPR, thereby facilitating the transfer of electrons into the Cd33Se33 cluster. By directly visualizing the LSPR damping phenomenon, our study enhances our understanding of the semiconductor-MXene interface and provides novel insights for the design of MXene-based photocatalysts.