Theoretical Study of Anisotropic Carrier Mobility for Two-Dimensional Nb₂Se₉Material

Finding new materials with satisfying all the desired criteria for nanodevices is an extremely difficult work. Here, we introduce a novel Nb2Se9 material as a promising candidate, capable of overcoming some physical limitations, such as a suitable band gap, high carrier mobility, and chemical stability. Unlike graphene, it has a noticeable band gap and no dangling bonds at surfaces that deteriorate transport properties, owing to its molecular chain structure. Using density functional theory (DFT) calculations with deformation potential (DP) theory, we find that the electron mobility of 2D Nb2Se9 across the axis direction reaches up to 2.56 × 103 cm2 V-1 s-1 and is approximately 2.5-6 times higher than the mobility of other 2D materials, such as MoS2, black phosphorous, and InSe, at room temperature. Moreover, the mobility of 2D Nb2Se9 is highly anisotropic (μa/μc ≈ 6.5). We demonstrate the potential of 2D Nb2Se9 for applications in nanoscale electronic devices and, possibly, mid-infrared photodetectors.