Theoretical Prediction of the Robust Intrinsic Half-Metallicity in Ni2N MXene with Different Types of Surface Terminations

TL;DR

This paper uses density functional theory to predict that Ni2N MXene with various surface terminations inherently exhibits robust half-metallicity, promising for spintronic applications.

Contribution

It provides a theoretical prediction that Ni2N MXene maintains intrinsic half-metallicity regardless of surface termination types, with high Curie temperatures.

Findings

Ni2N MXene with different surface terminations are intrinsic half-metals.

Half-metallicity of Ni2N MXene is independent of surface termination type.

Curie temperature of Ni2N MXene is predicted to be above room temperature.

Abstract

Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic half-metals, while other structures have antiferromagnetic ground states. The half-metallicity of Ni2NT2 (T = F, OH, and O) does not depend on the type of surface terminations and should be more realizable in experiments. The energy differences between the ferromagnetic and antiferromagnetic configurations of Ni2NT2 are several hundreds of meV per primitive cell. The Curie temperature should be above room temperature from the point of view of mean field approximation.