- #Near equilibrium green function quantumwise software#
- #Near equilibrium green function quantumwise plus#
Significant transport properties applicable for various device applications at the nano-regime are thus reported in all the coinage metal doped GNRs. Three Adenine and two Thymine molecules are attached together to form 6.24 nm long and 1.40 nm wide bio p-i-n FET. The transmission spectrum (T.S) of Ag-doped ZGNRs present heightened electronic activity due to interaction between Ag impurities and edge states of the ZGNRs. Density functional theory along with non-equilibrium Green's function based first principle approach is used to design the bio-molecular FET at sub-atomic region. The spin injection is voltage controlled in all the investigated Au-doped AGNRs. the combination of the non-equilibrium Greens function formalism with density functional theory has. Diez-Pérez, Control over Near-Ballistic Electron Transport through Formation. Au-doped AGNRs are semiconducting with lower total energy for the FM configuration, and the I-V characteristics reveal semiconductor to metal transition. QuantumWise was started in 2008 and built on the technology developed by the company Atomistix (founded in 2003). Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. Au-doped ZGNRs exhibit stable structure and semimetallic nature is predicted with a high DOS peak distributed over a narrow energy region at the Fermi level.
Doping at strategic positions yield currents such that the semiconductor to metal transition takes place in all the Cu-doped AGNRs.
#Near equilibrium green function quantumwise plus#
The double-z plus polarization (DZP) basis was used for all atoms.
#Near equilibrium green function quantumwise software#
In Cu-doped ZGNRs, it is observed that the linear positive bias I–V curve and conductance is higher due to doping towards the centre of the ribbon. We used QuantumWise Atomistix Toolkit (ATK) software package, , based on the density of functional theory (DFT) combined with the non-equilibrium Greens function method within the spin-dependent PerdewBurkeErnzerhof (PBE) generalized gradient approximation (GGA).
The electronic and transport properties of both zigzag graphene nanoribbons (ZGNRs) and armchair graphene nanoribbons (AGNRs) doped with coinage metals (CM) Cu, Au and Ag has been investigated by employing ab-initio approach using non equilibrium Green's function combined with density functional theory. /rebates/2farticle2f10.10072fs1203-y&.com252farticle252f10. Graphene, Zigzag, Armchair, Copper, Gold, Silver, Electronic, Transport, Spin Abstract based on Non-Equilibrium Green’s Function (NEGF), the electron transmission is calculated at the Fermi level using the formula: G I V 1 R e2 h iT i(E F,V 0) (1) where Gis the conductance, T i is the transmission of the ithelectronic channel, E F is the Fermi level, and V 0 indicates that the calculations were done at zero bias. Nanomaterials Research Group, ABV-Indian Institute of Information Technology and Management (IIITM),ĭiscipline of Physics, PDPM-Indian Institute of Information Technology, Design and Manufacturing (IIITDM), Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp) 2 CNT, Fe 2 (Cp) 3 CNT, Fe(Cp) 2 BNNT, and Fe 2 (Cp) 3 BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Greens function methods.