Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT

Authors

1 School of Chemistry, Damghan University, Damghan, Iran

2 Molecular Simulation Lab., Azarbaijan Shahid Madani University, Tabriz, Iran

3 Department of Physics, Azarbaijan Shahid Madani University, Tabriz, Iran

Abstract

Quantum transport properties of pure and functioned infinite lead-connection region-lead system
based on the zigzag graphene nanoribbon (2-zGNR) have been investigated. In this work the effect
of the doping functionalization on the quantum transport of the 2-zGNR has been computationally
studied. Also, the effect of the imposed gate voltages (-3.0, 0.0 and +3.0 V) and bias voltages 0.0 to
2.0 V have been studied. The results were presented as the current versus the bias voltage (I-Vb)
curves with unique properties for per studied systems, showing one or two negative differential
resistances (NDR). The NDR region was discussed and interpreted in the terms of the transmission
spectrum and its integral inside of the corresponding bias window. Also, the partial atomic charge
distribution in the center part of the system’s scattering region containing carbon atoms at the left
and right sides of substituted atoms which are connected to substituted atoms has been investigated
for different bias voltages.

Keywords