在石墨烯纳米丝带中的电子传输上,从初始获得的位点依赖的跳转参数的影响
Masoumeh Davoudiniya1, Bo Yang1, Biplab Sanyal1
1Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden. Biplab.Sanyal@physics.uu.se.
Physical chemistry chemical physics : PCCP
|December 20, 2023
概括
本研究介绍了石墨烯纳米带 (GNRs) 的站点依赖的跳转参数,改进了理论模型. 这些新参数揭示了边缘效应和改变电子特性,增强了GNR在电子中的应用.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算纳米科学 计算纳米科学
背景情况:
- 石墨烯纳米带 (GNRs) 显示出对电子和光学设备的前景.
- 标准的紧密结合 (TB) 模型经常使用2D石墨烯的参数,导致GNRs的不准确性.
- 狭窄的GNR中的边缘效应显著改变了原子相互作用.
研究的目的:
- 使用密度函数理论 (DFT) 计算GNR的准确,站点依赖的跳转参数.
- 开发一个现实的结核病模型,结合这些取决于地点的参数.
- 调查这些参数对GNR电子运输特性的影响.
主要方法:
- 通过DFT和Wannier轨道构造计算了依赖地点的跳转参数.
- 采用了绿色函数方法,兰道尔-布蒂克尔形式主义和自我一致的波恩近似.
- 分析了电场下的电子传输和带电杂质.
主要成果:
- 与散装原子相比,边缘碳原子表现出不同的跳跃参数,特别是在狭窄的GNR中.
- 取决于位置的参数诱导了电子孔不对称性在曲的GNRs (ZGNRs) 中,并确保了扶手椅GNRs (AGNRs) 的带间隙.
- 电场在ZGNR中诱导相变,并根据参数类型不同地修改AGNR中的频段间隙.
结论:
- 站点依赖的跳转参数对于准确建模GNR电子属性至关重要.
- 这些发现表明ZGNR中电子孔对称性被打破,这表明谷电子应用的潜力.
- 精确的建模可以提高基于GNR的电子设备的预测和设计.
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