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应变和内在旋转轨道合对GNR频段间隙工程的联合效应:一项第一原则研究

Sandeep Kumar¹, Surender Pratap¹, Ravi Trivedi²

¹Department of Physics and Astronomical Science, Central University of Himachal Pradesh, Kangra, Himachal Pradesh 176206, India.

Journal of physics. Condensed matter : an Institute of Physics journal

|August 27, 2024

概括

应变和旋转轨道合显著改变了石墨烯纳米带的电子特性. 通过被动化的曲折曲折和扶手椅石墨烯纳米丝带对这些组合效应表现出独特的反应,保持了旋转对称性.

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
计算物理计算物理

背景情况:

石墨烯纳米带 (GNRs) 具有独特的电子特性,受其结构和边缘终端的影响.
应变工程和旋转轨道合 (SOC) 是调整材料功能的关键参数.
(H) 被动化是稳定GNR并修改其电子行为的常见方法.

研究的目的:

从理论上研究单轴应变和内在旋转轨道合 (SOC) 对H被动的曲和椅子GNR的联合效应.
了解这些因素如何影响电子属性,包括带结构和状态密度.
探索旋转电子和电子设备中的潜在应用.

主要方法:

使用第一原则计算来模拟和分析电子结构.
该研究侧重于特定的模型:4-形石墨烯纳米带 (4-ZGNR) 和15-扶手椅石墨烯纳米带 (15-AGNR).
系统地应用了单轴应变和内在自旋轨道合.

主要成果:

带结构和4-ZGNR和15-AGNR状态的密度对联合菌株和SOC非常敏感.
对于4-ZGNR,SOC和应变 (>10%) 通过在相反的边缘增强旋转极化状态来增加能量带.
与4-ZGNR不同的是,15-AGNR的振荡带间隙行为在应力和SOC下保持不变,而在两者中都保持了旋转对称性.

结论:

单轴应变和内在的SOC显著改变了H被动化GNR的电子特性.
具体响应在齐克扎克和扶手椅配置之间有所不同,提供可调节的电子特性.
保持旋转对称性表明了旋转电子应用的潜力.

关键词:

对于GNR来说,它是非常重要的.在SOC中,SOC是SOC.乐队结构乐队结构旋转极化 - 旋转极化压力压力压力压力

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