Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT

Abstract

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