Sadegh Afshari
School of Chemistry, Damghan University, Damghan, Iran
[ 1 ] - Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT
Quantum transport properties of pure and functioned infinite lead-connection region-lead systembased on the zigzag graphene nanoribbon (2-zGNR) have been investigated. In this work the effectof the doping functionalization on the quantum transport of the 2-zGNR has been computationallystudied. Also, the effect of the imposed gate voltages (-3.0, 0.0 and +3.0 V) and bias voltages 0.0 to2.0 V hav...
[ 2 ] - Rectification Ratio Enhancement and Functionalized Pyrene: DFT+NEGF
Electron transport properties of pure and Oxygen and/or Methyl substituted pyrene between two semi-infinite Aluminum atomic electrodes have been investigated by means of density functional theory plus the non-equilibrium green’s function method. The electrodes were represented by a slab of Al atoms oriented along the [111] plane. The computations were carried out in the bias voltage range of 0....
[ 3 ] - Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...
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