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Isoelectronic analogues of graphene: the BCN monolayers with visible-light absorption and high carrier mobility

By employing particle-swarm optimization (PSO) and first-principles computations, we theoretically predicted five stable phases of graphene-like borocarbonitrides (g-BCN) with the stoichiometric ratio of 1:1:1 and uniformly distributed B, C, N atoms, which are the isoelectronic analogues of graphene. These g-BCN monolayers are effectively stabilized by their relatively high proportion of robust C–C or B–N bonds and strong partial ionic-covalent B–C and C–N bonds within them, leading to pronounced thermal and kinetic stability. The visible-light absorption and high carrier mobility of the investigated g-BCN monolayers indicate their possible applications in high-efficiency photochemical processes and electronic devices. Our computations could provide some guidance for designing the graphene-like materials with earth-abundant elements, as well as some clues for the experimental synthesis and practical applications of ternary BCN nanosheets.