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Insulating-metallic transition mediated by substitutional atoms is predictedin a series of two-dimensional carbon-based structures. Introducing Si atoms inselected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rationalchemical rules, metallicity by trivial band inversion without band gap openingis induced. Additional substitution of remaining C atoms by BN dimersintroduces no changes in the metallic properties. A series of isomorphoustwo-dimensional materials with isoelectronic structures derived by exchanginggroup IV elements exhibiting various band gaps is obtained. Dynamical stabilityis verified with phonon analysis and beyond the harmonic approximation withmolecular dynamics up to room temperature. The semi-metallic compounds havewell-nested pockets of carriers and are good candidates for the formation of anexcitonic insulator.

Semi-metallicity and electron-hole liquid in two-dimensional C and BN based compounds