Abstract
We employed first-principles methods to elaborate doping induced electronic and magnetic perturbations in one-dimensional zigzag graphene nanoribbon (ZGNR) superlattices. Consequently, the incorporation of alternate boron and nitrogen (hole–electron) centers into the hexagonal network instituted substantial modulations to electronic and magnetic properties of ZGNR. Our theoretical analysis manifested some controlled changes to electronic and magnetic properties of the ZGNR by tuning the positions (array) of impurity centers in the carbon network. Subsequent DFT based calculations also suggested that the site-specific alternate electron–hole (B/N) doping could regulate the band-gaps of the superlattices within a broad range of energy. The consequence of variation in the width of ZGNR in the electronic environment of the system was also tested. The systematic analysis of various parameters such as the structural orientations, spin-arrangements, the density of states (DOS), band structures, and local density of states envisioned a basis for the band-gap engineering in ZGNR and attributed to its feasible applications in next generation electronic device fabrication.
Highlights
Low dimensional materials adduce tunable electronic and magnetic properties, ensuing electron con nement effects that are highly sensitive to their structural topology and geometrical orientations.[1,2] Graphene nanoribbons (GNRs) are onedimensional structures
Our present study will focus on some deeper insights into the calculated parameters and their relevant scienti c interpretations for the BN-doped zigzag graphene nanoribbon (ZGNR) systems
In the fourth system, the sequence of alternate BN-doping at one of the hydrogen-terminated ZGNR edges was replaced with an equal number of B and N substitutions in a continuous sequence
Summary
Low dimensional materials adduce tunable electronic and magnetic properties, ensuing electron con nement effects that are highly sensitive to their structural topology and geometrical orientations.[1,2] Graphene nanoribbons (GNRs) are onedimensional structures. The impurity doping at the zigzag edges is educed to be more stable and induce immanent changes to the spin polarity.[23,24] In a recent study, Huang et al assayed the thermal spin-transport properties of hybrid boron, nitrogen codoped ZGNR under various magnetic con gurations.[25] In a combined experimental and theoretical study, Makarova et al ascertained the strongly coupled magnetic states at the graphene– uorographene interface from magnetic susceptibility measurements.[26] Subsequently, Chen et al impressively demonstrated the effect of metal substrates on the local magnetic moments of zigzag graphene nanoribbons (ZGNRs).[27] In another important study, Zheng et al.[28] examined concatenated changes in the characteristic ZGNRs band gaps from metallic, semiconducting, or even half-metallic by substitutional nitrogen (N) and boron (B) atoms doping at the opposite edges. We presumed that our theoretical interpretations will account for a relatively simpler technique to control the electronic modulations in ZGNR and provide some useful insights to the application prospects of ZGNR as an exciting building-block (nanomaterial) for device fabrications
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