Interface plasmon damping in the Cd33Se33/Ti2C MXene heterostructure

Abstract

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.