Confinement of quasi-atomic structures in Ti$_2$N and Ti$_3$N$_2$ MXene Electrides
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 func...
Saved in:
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Journal Article |
| Language: | English |
| Published: |
01-08-2024
|
| Subjects: | |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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 Ti$_2$N and Ti$_3$N$_2$, have excess anionic electrons
in their pseudo-atomic structure inside the crystal lattice, making them MXene
electrides. Bulk Ti$_3$N$_2$ has competing antiferromagnetic (AFM) and
ferromagnetic(FM) configurations with slightly more stable AFM configurations,
while the Ti$_2$N MXene is nonmagnetic. Although Ti$_3$N$_2$ favors AFM
configurations with hexagonal crystal systems having $6/mmm$ point group
symmetry, Ti$_3$N$_2$ does not support altermagnetism. The monolayer of the
Ti$_3$N$_2$ 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. |
|---|---|
| DOI: | 10.48550/arxiv.2408.00897 |