单层
吸热过程
放热反应
自旋电子学
材料科学
离解(化学)
拉伤
拉伸应变
基质(水族馆)
极限抗拉强度
化学工程
纳米技术
热力学
化学物理
复合材料
吸附
化学
铁磁性
凝聚态物理
物理化学
物理
工程类
地质学
医学
内科学
海洋学
作者
Jun Chen,Linwei Zhou,Nanshu Liu,Jingsi Qiao,Xieyu Zhou,Cong Wang,Wei Ji
出处
期刊:Cornell University - arXiv
日期:2022-04-04
标识
DOI:10.48550/arxiv.2204.01400
摘要
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.
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