In-plane heterostructures of Sb/Bi with high carrier mobility

In-plane two-dimensional (2D) heterostructures have been attracting public attention due to their distinctive properties. However, the pristine materials that can form in-plane heterostructures are reported only for graphene, hexagonal BN, transition-metal dichalcogenides. It will be of great significance to explore more suitable 2D materials for constructing such ingenious heterostructures. Here, we demonstrate two types of novel seamless in-plane heterostructures combined by pristine Sb and Bi monolayers by means of first-principle approach based on density functional theory. Our results indicate that external strain can serve as an effective strategy for bandgap engineering, and the transition from semiconductor to metal occurs when a compressive strain of −8% is applied. In addition, the designed heterostructures possess direct band gaps with high carrier mobility (∼4000 cm² V⁻¹ s⁻¹). And the mobility of electrons and holes have huge disparity along the direction perpendicular to the interface of Sb/Bi in-plane heterostructures. It is favorable for carriers to separate spatially. Finally, we find that the band edge positions of Sb/Bi in-plane heterostructures can meet the reduction potential of hydrogen generation in photocatalysis. Our results not only offer alternative materials to construct versatile in-plane heterostructures, but also highlight the applications of 2D in-plane heterostructures in diverse nanodevices and photocatalysis. (paper)