A wide-bandgap graphene-like structure C 6 BN with ultra-low dielectric constant.

This study introduces a new wide-bandgap graphene-like structure, denoted as C 6 BN, achieved by incorporating an eight-electron BN pair, substantially modifying its electronic properties. Utilizing extensive density functional calculations, we comprehensively analyzed the stability, electronic structure, mechanical properties, and optical-electrical characteristics of C 6 BN. Our investigations reveal the material's exceptional thermodynamic, mechanical, and dynamic stability. Notably, the calculated wide bandgap of 2.81 eV in C 6 BN, supported by analyses of energy levels, band structures, and density of states, positions it as a promising two-dimensional wide-bandgap semiconductor. Additionally, C 6 BN exhibits isotropic mechanical features, highlighting its inherent flexibility. Remarkably, our calculations indicate an ultra-low dielectric constant ( k = 1.67) for C 6 BN, surpassing that of well-established third-generation semiconductors. Further exploration into the thermoelectric properties of C 6 BN demonstrates its promising performance, as evidenced by calculations of thermal conductivity ( κ ), power factor ( P ), and Seebeck coefficient ( S ). In summary, our findings underscore the significant potential of the proposed C 6 BN structure as a flexible two-dimensional material poised to drive future advancements in electronic and energy-related technologies.