Design of highly stable novel 1D nanowires B12H6 and B12O2H6 from icosahedral B12 superatoms with nearly ideal flat bands.

Constructing novel one-dimensional nanowires (1D NWs) based on superatoms is a highly promising research direction. In this work, building on our previous studies, we explore a strategy for fabricating 1D NWs from B12 superatoms. The results show that, starting from two-dimensional (2D) structures, highly stable 1D NWs B12H6 and B12O2H6 can be obtained through dimensionality reduction. Electronic structure calculations reveal that the B12H6 NW is a direct bandgap semiconductor (2.51 eV), while the B12O2H6 NW is an indirect bandgap semiconductor (2.22 eV). Notably, due to the enhanced electron localization induced by dimensionality reduction, nearly ideal flat bands are formed in the conduction bands of both nanowires, with dispersions of only 0.0671/0.040 eV for B12H6 and B12O2H6 NWs, respectively. The strong electron localization results in very low electron mobilities (2-4 cm2 V-1 s-1) based on deformation potential theory for B12H6 and B12O2H6 NWs. This work provides an exemplary model for the research and design of B12-based NWs and is expected to significantly advance the development of this field.