Zhang Zhaogang, Cheng Meng-Qi, Chen Qing, Wu Hong-Yu, Hu Wangyu, Peng Ping, Huang Gui-Fang, Huang Wei-Qing
College of Physics Science and Engineering Technology, Yichun University, Yichun, 336000, Jiangxi, China.
School of Physics and Electronics, Hunan University, Changsha, 410082, China.
Nanoscale Res Lett. 2019 Jul 12;14(1):233. doi: 10.1186/s11671-019-3066-z.
One-dimensional (1D)/2D heterostructures have attracted great attention in electronic and optoelectronic fields because of their unique geometrical structures and rich physics. Here, we systematically explore electronic structure and optical performance of single-wall carbon nanotube (CNT)/phosphorene (BP) hybrids by large-scale density functional theory (DFT) computation. The results show that the interfacial interaction between CNT and BP is a weak van der Waals (vdW) force and correlates with tube diameter of CNTs. The CNT/BP hybrids have strong optical absorption compared with that of individual BP and CNT. A diameter-dependent type I or II heterojunction in CNT/BP hybrids is observed. Moreover, CNTs can not only significantly promote photogenerated carrier transfer, but also effectively improve the photocatalytic activities of BP as a co-catalyst. These findings would enrich our understanding of BP-based 1D/2D heterostructures, providing further insight into the design of highly efficient phosphorene-based or CNT-based nanophotocatalysts.
一维（1D）/二维（2D）异质结构因其独特的几何结构和丰富的物理特性，在电子和光电子领域备受关注。在此，我们通过大规模密度泛函理论（DFT）计算，系统地探究了单壁碳纳米管（CNT）/磷烯（BP）杂化物的电子结构和光学性能。结果表明，CNT与BP之间的界面相互作用是一种弱范德华（vdW）力，且与CNT的管径相关。与单独的BP和CNT相比，CNT/BP杂化物具有较强的光吸收。在CNT/BP杂化物中观察到了依赖于直径的I型或II型异质结。此外，CNT不仅能显著促进光生载流子的转移，还能有效地提高BP作为助催化剂的光催化活性。这些发现将丰富我们对基于BP的1D/2D异质结构的理解，为高效的基于磷烯或基于碳纳米管的纳米光催化剂的设计提供进一步的见解。
