Electronic structure, carrier mobility and device properties for mixed-edge phagraphene nanoribbon by hetero-atom doping

Phagraphene, a new carbon allotrope, was proposed recently. We here select a mixed-edge phagraphene ribbon to study B-, N-, and BN-doping effects respectively on the geometric stability, electronic structure, carrier mobility, and device property. Calculations show that the energetic and thermal stability for these ribbons are very high. With different doping types and doping sites, the bandgap size of a ribbon may be nearly unchanged, increased, or decreased as compared with the intrinsic ribbon, and even become a metal, thus presenting fully tunable electronic structures. For this, the charge transfer shifting edge bands and the new formed hybridized bands due to doping play a crucial role. More interestingly, doping at different positions can regulate the carrier mobility of ribbon, and the difference of two orders of magnitude for hole mobility can be generated by BN-doping. In addition, the study on device property shows that there is a prominent negative differential resistance characteristics occurring in a BN-doped ribbon device. These findings are meaningful for understanding the doping effects on electronic properties of phagraphene nanoribbons. (C) 2017 Elsevier B.V. All rights reserved.