论文标题
通过Van der Waals堆叠调整氢钝化的C3N纳米管的电子特性
Tuning the electronic properties of hydrogen passivated C3N nanoribbons through van der Waals stacking
论文作者
论文摘要
二维(2D)C3N由于其固有的带隙和可调电子性能而成为具有有希望的高性能设备应用的材料。尽管有几份有关通过堆叠或形成纳米替宾的C3N调节的报道,但具有各种边缘结构的双层C3N纳米骨(C3NNNR)的带隙调制仍然远远不够。在这里,根据广泛的第一原理计算,我们通过将其切入氢钝化的C3NNR并将其堆叠到双层异质结构中,证明了C3N的有效带隙工程。发现具有三种类型的边缘结构的扶手椅(AC)C3NNR都是半导体,而仅具有C和N原子(ZZ-CN/CN)的边缘的曲折(ZZ)C3NNRS是半导体。所有半导体C3NNR的带隙都大于C3N纳米片的带镜。更有趣的是,具有CN/CN边缘(AC-CN/CN)具有直接带隙的AC-C3NNR,而ZZ-CN/CN具有间接的带隙。与单层C3NNR相比,双层C3NNR的带盖可以通过不同的堆叠订单和边缘结构进行大量调节,从0.43 eV量从ZZ-CN/CN的0.43 eV不等,aB'AB'AB'AB'S-stacking到0.04 eV到0.04 eV,用于AC-CN/aa-actacking的AC-CN/CN。特别是,在双层AC-CN/CN异质结构中观察到具有AA'S堆积的双层AC-CN/CN异质结构,并且在双层ZZ-CN/CN中发现了间接向导的过渡。这项工作为C3N的有效带隙工程提供了见解,并为其在纳米电子和光电设备中的应用提供了新的机会。
The two-dimensional (2D) C3N has emerged as a material with promising applications in high performance device owing to its intrinsic bandgap and tunable electronic properties. Although there are several reports about the bandgap tuning of C3N via stacking or forming nanoribbon, bandgap modulation of bilayer C3N nanoribbons (C3NNRs) with various edge structures is still far from well understood. Here, based on extensive first-principles calculations, we demonstrated the effective bandgap engineering of C3N by cutting it into hydrogen passivated C3NNRs and stacking them into bilayer heterostructures. It was found that armchair (AC) C3NNRs with three types of edge structures are all semiconductors, while only zigzag (ZZ) C3NNRs with edges composed of both C and N atoms (ZZ-CN/CN) are semiconductors. The bandgaps of all semiconducting C3NNRs are larger than that of C3N nanosheet. More interestingly, AC-C3NNRs with CN/CN edges (AC-CN/CN) possess direct bandgap while ZZ-CN/CN have indirect bandgap. Compared with the monolayer C3NNR, the bandgaps of bilayer C3NNRs can be greatly modulated via different stacking orders and edge structures, varying from 0.43 eV for ZZ-CN/CN with AB'-stacking to 0.04 eV for AC-CN/CN with AA-stacking. Particularly, transition from direct to indirect bandgap was observed in the bilayer AC-CN/CN heterostructure with AA'-stacking, and the indirect-to-direct transition was found in the bilayer ZZ-CN/CN with AB-stacking. This work provides insights into the effective bandgap engineering of C3N and offers a new opportunity for its applications in nano-electronics and optoelectronic devices.