Magnetic transition and work function modulation of Ti2C MXene via porphine adsorption

Abstract

In this study, the adsorption of free-base and metal (Cu, Ag, Au) doped porphine molecules onto Ti₂C monolayer were simulated using DFT methods to study the structural and electronic properties of these hybrids. Results reveal that these structures may have interesting electronic properties that may vary depending on the type of the metal atom and the adsorption configuration of the molecule. In all structures, molecule adsorption triggered a magnetic transition from a semiconductor AFM state to a metallic FM state, demonstrating the potential of these hybrids in spin-dependent molecular electronics design. It is also shown that porphine adsorption can significantly reduce the work function of the Ti₂C monolayer, and this change, contrary to expectations, depends not only on the direction of charge transfer but also on the polarization of the total charge on the molecule. Additionally, no structural deformation was observed in any of the MD calculations performed at 300 K and 600 K for the porphine + Ti₂C hybrids.