Electronic structure and carrier mobility of BSb nanotubes

Abstract High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors, single-charge detection, and memory devices. Here we systematically investigated the electronic properties of single-walled boron antimonide (BSb) nanotubes using first-principles calculations. We observed that rolling the hexagonal boron antimonide monolayer into armchair (ANT) and zigzag (ZNT) nanotubes induces compression and wrinkling effects, significantly modifying the band structures and carrier mobilities through band folding and π *– σ * hybridization. As the chiral index increases, the band gap and carrier mobility of ANTs decrease monotonically, where electron mobility consistently exceeds hole mobility. In contrast, ZNTs exhibit a more complex trend: the band gap first increases and then decreases, and the carrier mobility displays oscillatory behavior. In particular, both ANTs and ZNTs could exhibit significantly higher carrier mobilities compared to hexagonal monolayer and zinc-blende BSb, reaching 10 3 –10 7 cm 2 ⋅V −1 ⋅s −1 . Our findings highlight strong curvature-induced modifications in the electronic properties of single-walled BSb nanotubes, demonstrating the latter as a promising candidate for high-performance electronic devices.