Designing 2D Wide Bandgap Semiconductor B12X2H6 (X=O, S) Based on Aromatic Icosahedral B12

Constructing two-dimensional (2D) novel materials using superatoms as building blocks is currently a highly promising research field. In this study, by employing an oxidation strategy and based on first-principles calculations, we successfully predicted two types of 2D borides, namely B12X2H6 (X=O, S), with icosahedral B12 serving as their core structural unit. Ab initio molecular dynamics simulations demonstrated that these two borides exhibit exceptionally high structural stability, retaining their original structural characteristics even under extreme temperature conditions as high as 2200 K. Electronic structure calculations revealed that B12O2H6 and B12S2H6 are both wide-bandgap indirect semiconductors, with bandgap widths reaching 4.92 eV and 5.25 eV, respectively. Analysis via deformation potential theory showed that the phonon-limited carrier mobilities of B12X2H6 can reach up to 1469 cm2V−1s−1 (for B12O2H6) and 635 cm2V−1s−1 (for B12S2H6). Notably, the surfaces of B12X2H6 demonstrate excellent migration performance for alkali metal ions, with migration barriers as low as 0.15 eV (for B12O2H6) and 0.033 eV (for B12S2H6). This study not only expands the family of 2D materials based on B12 superatoms but also provides a solid theoretical foundation for the potential application of B12X2H6 in the field of low-dimensional materials.