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While graphene oxide (GO) is representative of a disordered phase ofoxocarbons with lackluster electronic properties, the coexistence of ordered,stoichiometric solid-state carbon oxides with graphene brings renewed momentumto the exploration of two-dimensional crystalline oxocarbons. This enduringsubject, spanning decades, has recently witnessed significant advancements. Inthis context, our study delves into a novel material class, COF-66, notable forits meticulously ordered two-dimensional crystalline structure and intrinsicporosity. Employing a global optimization algorithm alongsidedensity-functional calculations, our investigation highlights a standout memberwithin the COF-66 family exceptional quasi-flat oxocarbon (C6O6)exhibiting anunconventional oxygen-decorated pore configuration. This pioneering studyintroduces C6O6 as an innovative entrant into the crystalline carbon oxidearena, augmenting the established understanding alongside the well-recognizedgraphene oxide and two graphene monoxide, i.e. {\alpha}-GMO and \b{eta}-GMO.Expanding the exploration, the COF-66 series encompasses 2D-porous carbonnitride (C6N6) and the recently synthesized 2D-porous boroxine (B6O6), adheringto a generalized stoichiometry of X6Y6, where X = B, C, and Y = B, N, O, with X6= Y. Remarkably, the entire COF-66 ensemble adopts a 2D-crystalline framework,with the exception of C6B6, which assumes a distinct 3D-crystallinearrangement. Employing the PBE (HSE06) level of theory, our electronicstructure calculations yield band gap values of 0.01 (0.05) eV, 3.68 (5.29) eV,0.00 (0.23) eV, and 1.53 (3.09) eV for B6N6, B6O6, C6B6, and C6N6,respectively, reinforcing and aligning with prior investigations.

Two New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon Structures