Asymmetric BoronSubstitution Favoring Superconductivityin Diamondene

Two-dimensional (2D) superconducting materials are vital for advancing next-generation electronics. Diamondene, a stable 2D material with broad application potential, has traditionally been insulating. However, our first-principles calculations reveal that boron substitution in diamondene can induce high-temperature superconductivity, significantly expanding its potential use in electronics. Through detailed analyses of various substitution patternspartial, single-side, and double-sidewe find that odd-numbered and single-side substitutions yield the highest superconducting transition temperatures, reaching up to 53.4 K. This increase in superconducting transition temperatures (<i>T</i>_c) is attributed to the antisymmetric B atom arrangement, which enhances the Fermi level density of states, phonon softening, and Fermi surface nesting. These insights lay a theoretical foundation for the design of high-<i>T</i>_c superconductors in diamondene, paving the way for innovative applications in 2D superconducting technology.