Structural, electronic properties and stability of MXenes Ti2C and Ti3C2 functionalized by methoxy groups

TL;DR

This study uses density functional theory to analyze how methoxy surface groups affect the structure, electronic properties, and stability of Ti2C and Ti3C2 MXenes, comparing them with hydroxy derivatives.

Contribution

It provides new insights into the effects of methoxy functionalization on MXenes' properties, expanding understanding beyond previously studied hydroxy groups.

Findings

Methoxy groups influence the electronic properties of MXenes.

Functionalization affects the stability of Ti2C and Ti3C2.

Comparison with hydroxy derivatives highlights unique effects of methoxy groups.

Abstract

The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the MXenes Ti2C and Ti3C2 functionalized by methoxy groups are considered by means of the density functional theory tight-binding method. Their structural, electronic properties, and relative stability are discussed in comparison with related and experimentally fabricated hydroxy derivatives of MXenes.