Design of 2D Checkerboard Lattices B₁₂H₈ and B₁₀C₂H₆ from Aromatic Icosahedral B₁₂ and B₁₀C₂ Units

Assembling aromatic icosahedral superatoms into 2D lattices offers a promising route to function-oriented boron-based materials. Using first-principles calculations, we embed B12H122- and its isoelectronic carbon-substituted analog B₁₀C₂H₁₂ into a checkerboard framework, yielding two novel monolayers, o-B₁₂H₈ and o-B₁₀C₂H₆. Both exhibit excellent kinetic, thermal, and mechanical stability, along with pronounced mechanical anisotropy and near-zero Poisson's ratio. Electronic structure calculations reveal wide bandgaps of 4.75 and 4.63 eV, respectively. Remarkably, o-B₁₀C₂H₆ achieves high carrier mobilities-up to 8440 cm²V^-1s^-1 for electrons and 8590 cm²V^-1s^-1 for holes-with strong anisotropy. Moreover, both materials show low migration barriers for alkali metal ions, highlighting their potential as ion conductors or electrode interfaces. This work establishes a novel design paradigm that constructs 2D checkerboard lattices from B₁₂ and B₁₀C₂ superatom building blocks, laying a robust theoretical groundwork for subsequent investigations in this field.