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Title: Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon

Abstract

Here, we explore the electronic transport properties of a graphene allotrope composed of 5–6-7 carbon aromatic rings called phagraphene and compare with the results of the transition-voltage spectroscopy (TVS) and propose the behavior at low voltage characteristic of a topological insulator. Phagraphene properties were compared to those of graphene in a zigzag nanoribbon configuration, zigzag graphene vs zigzag phagraphene nanoribbon (zzGNR and zzPGNR). The molecular geometry and the electronic properties were calculated by density functional theory (DFT) without spin, and the electronic transport and TVS were obtained by means of DFT combined with non-equilibrium Green´s function when we couple the optimized geometry of zzGNR and zzPGNR to the leads (left and right), forming the molecular junction that will be subjected to the action of an external bias voltage (Ve) to generate the molecular device. The findings exhibit (i) a metal-insulator transition when Ve is increased until Ve = 1.4 V which corresponds to the nonlinear region (resonance), showing the field effect transistor behaviour for zzGNR junctions; and (ii) two nonlinear regions (two negative differential resistances), showing a resonant tunnel diode behaviour with two operation windows (Ve = 0.5 V and Ve = 1.7 V) for the zzPGNR junction. In addition,more » the zzPGNR junction exhibits topological insulator characteristics upon introducing topological defects such as pentagons and heptagons in the hexagonal lattice of graphene, and when Ve = 1.7 V, there occurs a topological insulator-metal transition that can be seen in the behaviour of the density of states, transmittance, and frontier molecular orbitals with Ve.« less

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [1]; ORCiD logo [2];  [1]; ORCiD logo [2]
  1. Federal Univ. of Pará (Brazil)
  2. Univ. of Florida, Gainesville, FL (United States)
Publication Date:
Research Org.:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1540206
Grant/Contract Number:  
FG02-02ER45995
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 124; Journal Issue: 8; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

da Silva, C. A. B., Côrrea, S. M., dos Santos, J. C. da S., Nisioka, K. R., Moura-Moreira, M., Wang, Y. -P., Del Nero, J., and Cheng, H. -P. Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon. United States: N. p., 2018. Web. doi:10.1063/1.5029845.
da Silva, C. A. B., Côrrea, S. M., dos Santos, J. C. da S., Nisioka, K. R., Moura-Moreira, M., Wang, Y. -P., Del Nero, J., & Cheng, H. -P. Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon. United States. doi:10.1063/1.5029845.
da Silva, C. A. B., Côrrea, S. M., dos Santos, J. C. da S., Nisioka, K. R., Moura-Moreira, M., Wang, Y. -P., Del Nero, J., and Cheng, H. -P. Tue . "Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon". United States. doi:10.1063/1.5029845. https://www.osti.gov/servlets/purl/1540206.
@article{osti_1540206,
title = {Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon},
author = {da Silva, C. A. B. and Côrrea, S. M. and dos Santos, J. C. da S. and Nisioka, K. R. and Moura-Moreira, M. and Wang, Y. -P. and Del Nero, J. and Cheng, H. -P.},
abstractNote = {Here, we explore the electronic transport properties of a graphene allotrope composed of 5–6-7 carbon aromatic rings called phagraphene and compare with the results of the transition-voltage spectroscopy (TVS) and propose the behavior at low voltage characteristic of a topological insulator. Phagraphene properties were compared to those of graphene in a zigzag nanoribbon configuration, zigzag graphene vs zigzag phagraphene nanoribbon (zzGNR and zzPGNR). The molecular geometry and the electronic properties were calculated by density functional theory (DFT) without spin, and the electronic transport and TVS were obtained by means of DFT combined with non-equilibrium Green´s function when we couple the optimized geometry of zzGNR and zzPGNR to the leads (left and right), forming the molecular junction that will be subjected to the action of an external bias voltage (Ve) to generate the molecular device. The findings exhibit (i) a metal-insulator transition when Ve is increased until Ve = 1.4 V which corresponds to the nonlinear region (resonance), showing the field effect transistor behaviour for zzGNR junctions; and (ii) two nonlinear regions (two negative differential resistances), showing a resonant tunnel diode behaviour with two operation windows (Ve = 0.5 V and Ve = 1.7 V) for the zzPGNR junction. In addition, the zzPGNR junction exhibits topological insulator characteristics upon introducing topological defects such as pentagons and heptagons in the hexagonal lattice of graphene, and when Ve = 1.7 V, there occurs a topological insulator-metal transition that can be seen in the behaviour of the density of states, transmittance, and frontier molecular orbitals with Ve.},
doi = {10.1063/1.5029845},
journal = {Journal of Applied Physics},
number = 8,
volume = 124,
place = {United States},
year = {2018},
month = {8}
}

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