使用 (DFT + U) 方法研究的 (2D) MXenes Zr2CT2 ((T = O 和 F) 的结构,电子和光学特性
Shahab Rahimi1, Ebrahim Heidari Semiromi2, Alireza Mostafaei3
1Faculty of Physics, University of Kashan, kilometer 6, Allameh Qutb Rawandi Blvd, Kashan, Iran.
Scientific reports
|July 2, 2025
概括
电子-电子相互作用显著改变2D MXenes Zr2CO2和Zr2CF2.2的电子和光学特性. 这些发现增强了对纳米技术应用的理解.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 二维 (2D) MXenes具有独特的电子和光学特性.
- 了解电子与电子的相互作用对于定制MXene的特性来适应应用至关重要.
研究的目的:
- 研究电子与电子相互作用对Zr2CO2和Zr2CF2MXene特性的影响.
- 确定这些MXenes中的Zr原子的最佳Hubbard U参数.
- 分析电子带结构和光学特征的变化.
主要方法:
- 使用量子ESPRESSO包进行计算.
- 采用密度函数理论 (DFT) 与通用梯度近似 (GGA) 和 PBE 函数.
- 通过使用超软伪潜力 (USPP) 和马丁斯-特鲁利尔 (MT) 伪潜力计算了最佳的哈伯德U参数.
主要成果:
- 对于Zr2CO2,电子-电子相互作用使间接带隙增加了0.276-0.311 eV,在可见/紫外线区域显示出高光学吸收.
- 对于Zr2CF2,带隙向零转移 (0.031-0.085 eV),表明潜在的红外吸收和导电.
- 在两个MXenes中确定了Zr原子的最佳Hubbard U值.
结论:
- 电子-电子相互作用对Zr2CO2和Zr2CF2.2的电子和光学性能产生了重大影响.
- Zr2CO2具有可调节的半导体行为,带有增强的带隙和光学吸收.
- 由于其导电性和吸收特性,Zr2CF2对红外应用具有前景.
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