低维h-BCN纳米材料电子结构及电输运特性研究
江西理工大学, 能源与机械工程学院, 江西南昌 330013
| 摘 要： | 随着后摩尔时代演进，新型二维材料的引入推动了自旋电子学的发展。近期实验上合成的六方硼碳氮（h-BCN）单层表现出引人入胜的电子特性，这极大引起了研究人员的兴趣。本文采用基于第一性原理的密度泛函理论结合非平衡格林函数的计算方法，研究了二维h-BCN纳米片和一维h-BCN纳米带的电子结构和电输运特性。二维h-BCN单层不仅具有与石墨烯和氮化硼（h-BN）相同的六边形结构，从能带结构上看还呈现出带隙值为1.17 eV的半导体特性。此外，锯齿型（Z型）h-BCN纳米带的带隙变化与带宽相关，而扶手椅型（A型）h-BCN纳米带的带隙变化与带宽无关。在此基础上，进一步构建了基于Z型h-BCN纳米带的器件模型。不同带宽的Z型h-BCN纳米带器件的输运性质与自旋方向有关，从伏安特性曲线上看表现出完美的负微分电阻（NDR）效应。最后，通过对局域态密度的分析深入了解量子输运的内部机理。研究结果表明，二维h-BCN纳米片具有直接半导体行为，Z型h-BCN纳米器件的与自旋相关的输运特性和NDR效应对设计多功能自旋纳米器件中具有重要的意义。 |
| 关 键 词： | 电子特性; 输运特性; 第一性原理; 密度泛函理论 |
| DOI： | 10.57237/j.mater.2023.04.002 |
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收稿日期: 2023-08-07
接受日期: 2023-09-15
在线出版日期: 2023-09-19
Study on the Electronic Structure and Electrical Transmission Characteristics of Low-dimensional h-BCN Nanomaterials
School of Energy and Mechanical Engineering, Energy Materials Computing Center, Jiangxi University of Science and Technology, Nanchang 330013, China
| Abstract: | As the post-Moore era evolves, the introduction of novel two-dimensional materials has boosted the development of spintronics. Recently experimentally synthesized hexagonal boron carbon nitrogen (h-BCN) monolayers exhibit intriguing electronic properties, which have greatly attracted the interest of researchers. In this paper, the electronic structure and electrical transport properties of two-dimensional h-BCN nanosheets and one-dimensional h-BCN nanoribbons are investigated using first-principles-based density-functional theory combined with nonequilibrium Green's function calculations. The 2D h-BCN monolayers not only have the same hexagonal structure as graphene and boron nitride (h-BCN), but also exhibit semiconducting properties from the energy band structure with a band gap value of 1.17 eV. In addition, the bandgap variation of the sawtooth-type (Z-type) h-BCN nanoribbons is correlated with the bandwidth, while that of the armchair-type (A-type) h-BCN nanoribbons is independent of the bandwidth. On this basis, the device model based on Z-type h-BCN nanoribbons is further constructed. The transport properties of the Z-type h-BCN nanoribbon devices with different bandwidths are related to the spin direction, and exhibit perfect negative differential resistance (NDR) effect from the voltammetric characteristic curves. Finally, the internal mechanism of quantum transport is deeply understood by analyzing the local density of states. The results show that the two-dimensional h-BCN nanosheets have direct semiconductor behavior, and the spin-dependent transport properties and NDR effect of the Z-type h-BCN nanodevices are of great significance in the design of multifunctional spin nanodevices. |
| Keywords: | Electronic Property; Transport Property; First Principle; Density Functional Theory |
基金
| 1. | 江西省教育厅青年科技项目 (GJJ210841) |
| 2. | 江西省大学生创新创业教育计划项目 (S202110407033) |
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