MXene materials for molecular detections: Perspectives from first-principles calculations and experiments

Abstract

Novel two-dimensional MXene materials have garnered much attention from fundamental properties to technological applications, relying on their diverse structures with intriguing physical-chemical features. MXene materials are recognized as potential media for molecular adsorptions and detections. This report discusses the structural-property correlations and molecular-sensing performances of MXenes in light of computational and experimental analyses. Following this research field, some preliminary computation results studied in our group are also introduced. The combination of state-of-the-art calculations, such as density functional theory (DFT), non-equilibrium Green functions (NEGF), and experimental techniques, paves the way for designing newly functionalized nanostructures towards molecular sensing applications.