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.