The influence of silicon atom doping phagraphene nanoribbons on the electronic and magnetic properties

Based on a first-principles approach, the structural, electronic and magnetic properties are investigated systematically of pristine and Si-doped phagraphene nanoribbons (PHAGNRs) with different edges, including zigzag edge (ZPHAGNR) and mixed edge (MPHAGNR). The geometric structure is drastically changed when silicon atom replaces the different carbon atom on 5-6-7 rings of PHAGNRs. The calculations of formation energy show that silicon atom always prefers to substitute carbon atom at the edge position or on heptagon carbon ring both in 6-MPHAGNR and 4-ZPHAGNR. Further studies reveal that Si doping can significantly adjust electronic and magnetic properties of PHAGNRs, and the sizes of band gaps and magnetic moments depend heavily on the doping position. Besides, doping can transfer a direct bandgap semiconductor into an indirect bandgap semiconductor for MPHAGNR, and separate the band structure near the fermi level for the ZPHAGNR. In addition, the biggest advantage for doping silicon atom in PHAGNRs is that no impurity energy levels are introduced. All these open an approach to design electronic and magnetic nanometer devices based on PHAGNRs in the future. (C) 2017 Elsevier B.V. All rights reserved.