Confinement of quasi-atomic structures in Ti2N and Ti3N2 MXene Electrides
Abstract
Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride Mxenes, namely Ti2N and Ti3N2, have excess anionic electrons in their pseudo-atomic structure inside the crystal lattice, making them MXene electrides. Bulk Ti3N2 has competing antiferromagnetic (AFM) and ferromagnetic(FM) configurations with slightly more stable AFM configurations, while the Ti2N MXene is nonmagnetic. Although Ti3N2 favors AFM configurations with hexagonal crystal systems having 6/mmm point group symmetry, Ti3N2 does not support altermagnetism. The monolayer of the Ti3N2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.
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