物理
密度泛函理论
表面改性
曲面(拓扑)
单层
凝聚态物理
纳米技术
化学物理
量子力学
化学工程
几何学
数学
材料科学
工程类
作者
Jaafar Jalilian,G. Rezaei,B. Vaseghi,Elham Zare,Faramarz Kanjouri,F. Taghizadeh
出处
期刊:Physics Letters A
日期:2024-05-01
卷期号:506: 129459-129459
标识
DOI:10.1016/j.physleta.2024.129459
摘要
This study investigates the electronic and magnetic properties of the functionalized Al2O3 monolayer using density functional theory. The electronic band structure analysis reveals that the pristine Al2O3 monolayer is an insulator with a band gap of approximately 6 eV. Surface functionalization induces a significant impact on the electronic properties, leading to a transition from an insulator to a ferromagnet. The research explores the effects of both fluorination and chlorination on the density of states in the monolayer. Cohesive energy results indicate that fluorination is more favorable than chlorination in altering the properties of the Al2O3 monolayer. Furthermore, the local magnetic properties of atoms are influenced by the configurations of functionalization. The calculations collectively suggest that the functionalized Al2O3 monolayer exhibits half-metallic behavior, making it a promising candidate for applications as a spin-filter in spintronic devices.
科研通智能强力驱动
Strongly Powered by AbleSci AI