Electronic properties and stability of 4–8 BxCyNz monolayers

Abstract We have investigated the stability and electronic structure of several 4–8 BxCyNz compounds via first-principle calculations. We have done calculations for structures that vary in configuration and stoichiometry (BCN2 and BC2N). We have compared our results, for 4–8 structures, with that obtained for the equivalent hexagonal structures. We have found that 4–8 BCN2 structures present an overall wider band gap and higher stability than their hexagonal counterparts. Our results indicate that the 4–8 geometry might be an alternative form of stabilizing and band gap tuning some BxCyNz stoichiometries.