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 |
| DOI: | 10.57237/j.mater.2023.04.002 |
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Received: 7 August 2023
Accepted: 15 September 2023
Published Online: 19 September 2023
Funding
| 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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