A wide-bandgap graphene-like structure C6BN with ultra-low dielectric constant

Abstract

This study introduces a new wide-bandgap graphene-like structure, denoted as C₆BN, 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 C₆BN. Our investigations reveal the material's exceptional thermodynamic, mechanical, and dynamic stability. Notably, the calculated wide bandgap of 2.81 eV in C₆BN, supported by analyses of energy levels, band structures, and density of states, positions it as a promising two-dimensional wide-bandgap semiconductor. Additionally, C₆BN exhibits isotropic mechanical features, highlighting its inherent flexibility. Remarkably, our calculations indicate an ultra-low dielectric constant (k = 1.67) for C₆BN, surpassing that of well-established third-generation semiconductors. Further exploration into the thermoelectric properties of C₆BN 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 C₆BN structure as a flexible two-dimensional material poised to drive future advancements in electronic and energy-related technologies.