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.

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

Supplementary files

Article information

Article type
Paper
Submitted
16 Feb 2025
Accepted
18 Jun 2025
First published
24 Jun 2025
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2025, Advance Article

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

P. Kaya, Ç. Kaderoğlu, E. Aktürk and H. Arkın, Phys. Chem. Chem. Phys., 2025, Advance Article , DOI: 10.1039/D5CP00622H

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