Strain Effect on Air-Stability of Monolayer CrSe2

TL;DR

This study uses first-principles calculations to analyze how biaxial tensile strain affects the air-stability and oxidation process of monolayer CrSe2, revealing strain-induced stability changes relevant for spintronics applications.

Contribution

It provides the first detailed computational analysis of the oxidation mechanism of monolayer CrSe2 and how biaxial strain influences its stability, offering insights for substrate selection.

Findings

Oxidation of CrSe2 is thermodynamically stable with a reaction barrier of 0.53 eV.

Biaxial tensile strain reduces the oxidation barrier, decreasing stability.

Strain significantly impacts the air-stability of 2D magnetic materials.

Abstract

The discovery of two dimensional (2D) magnetic materials has brought great research value for spintronics and data storage devices. However, their air-stability as well as the oxidation mechanism has not been unveiled, which limits their further applications. Here, by first-principles calculations, we carried out a detailed study on the oxidation process of monolayer CrSe2 and biaxial tensile strain effect. We found dissociation process of O2 on pristine CrSe2 sheet is an endothermic reaction with a reaction energy barrier of 0.53 eV, indicating its thermodynamics stability. However, such a process becomes exothermic under a biaxial tensile strain reaching 1%, accompanying with a decreased reaction barrier, leading to reduced stability. These results manifest that in-plane strain plays a significant role in modifying air-stability in CrSe2 and shed considerable light on searching appropriate substrate to stabilize 2D magnetic materials.