Abstract
In this paper, we modify the magnetic and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) with asymmetric edge passivation nonmetallic (NM) atoms. The 12 possible cases of the XN-ZBNNR-BY systems (X, Y=O, S, F or P) can be divided into four types: the PN-ZBNNR-BY (Y=O, S or F), SN-ZBNNR-BY (Y=F, O or P), ON-ZBNNR-BY (Y=F, S or P) and FN-ZBNNR-BY (Y=O, P or S). The results show that all four types of the XN-ZBNNR-BY systems display the metallic properties in both channels mainly due to termination atoms O, S and P with 4, 4 and 3 p electrons, but only the ON-ZBNNR-BY (Y=F, S or P) systems display the magnetic properties. Furthermore, the total magnetic moments of the ON-ZBNNR-BY (Y=F, S or P) systems are contributed constantly by the termination O atoms and edge N atoms, regardless of termination Y atoms. Finally, the contributions to the total magnetic moments are very small for the inner N and B atoms.
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