Ultra-flat bands at large twist angles in group-V twisted bilayer materials

• Published in: The Journal of chemical physics Vol. 160; no. 19
• Main Authors: Que, Zhi-Xiong, Li, Shu-Zong, Huang, Bo, Yang, Zhi-Xiong, Zhang, Wei-Bing
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 21.05.2024
• Subjects: Bilayers; Computing time; Energy gap; Graphene; Interlayers; System effectiveness; Two dimensional materials
• ISSN: 0021-9606; 1089-7690; 1089-7690
• DOI: 10.1063/5.0197757

Flat bands in 2D twisted materials are key to the realization of correlation-related exotic phenomena. However, a flat band often was achieved in the large system with a very small twist angle, which enormously increases the computational and experimental complexity. In this work, we proposed group-V twisted bilayer materials, including P, As, and Sb in the β phase with large twist angles. The band structure of twisted bilayer materials up to 2524 atoms has been investigated by a deep learning method DeepH, which significantly reduces the computational time. Our results show that the bandgap and the flat bandwidth of twisted bilayer β-P, β-As, and β-Sb reduce gradually with the decreasing of twist angle, and the ultra-flat band with bandwidth approaching 0 eV is achieved. Interestingly, we found that a twist angle of 9.43° is sufficient to achieve the band flatness for β-As comparable to that of twist bilayer graphene at the magic angle of 1.08°. Moreover, we also find that the bandgap reduces with decreasing interlayer distance while the flat band is still preserved, which suggests interlayer distance as an effective routine to tune the bandgap of flat band systems. Our research provides a feasible platform for exploring physical phenomena related to flat bands in twisted layered 2D materials.