Default: Automatic. energies (list of PhysicalQuantity of type energy Automatic) The energies for which to calculate the photon-mediated transmission. Significant transport properties applicable for various device applications at the nano-regime are thus reported in all the coinage metal doped GNRs. Parameters: configuration (DeviceConfiguration) The device configuration with an attached LCAOCalculator for which to calculate the photocurrent. 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. The study depicts that the pristine graphene nanosheet exhibits a DOS value of 330 eV-1 at energy value 12 eV, but in case of its doped counterpart, the DOS values change to 290 eV-1, 270 eV-1 and 250 eV-1 respectively for one, two and three atoms doped graphene nanosheets at a specific energy value of 12 eV. The spin injection is voltage controlled in all the investigated Au-doped AGNRs.
Au-doped AGNRs are semiconducting with lower total energy for the FM configuration, and the I-V characteristics reveal semiconductor to metal transition. 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. 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. 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. Graphene, Zigzag, Armchair, Copper, Gold, Silver, Electronic, Transport, Spin Abstract With QuantumATK you can easily twist and stretch the. Anders today heads the sales, marketing and support department in QuantumWise, and is a specialist in applying atomic-scale modeling to advanced semiconductor devices.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), In this tutorial you will build a range of graphene structures and study some of their properties.
Graphene quantumwise software#
He was then part of the core group that founded QuantumWise in December 2008 to take over the activities from Atomistix, most notably the development of the electronic structure and transport simulation software Atomistix ToolKit. In 2004 he joined Atomistix, and worked there as a sales engineer. During his university time he worked on various simulation approaches in advanced semiconductor structures and also taught undergraduate courses in quantum mechanics and solid state physics. In this research, synthesis of a novel magnetic 2-naphthalenesulfonic acid-grafted reduced graphene oxide quantum dot (Fe 3 O 4-rGOQD-naphthalene-2-SO 3 H) via a five-step procedure has been described.
The package is also capable of interfacing other codes like VASP, ABINIT, CASTEP, etc and can act as a graphical front-end to these packages, lowering the barrier for beginners and making power users more productive.Īnders Blom received his PhD in theoretical physics from Lund University, Sweden, in 2003 for work on resonant states in delta-doped III-V heterostructure quantum wells. We will also demonstrate how we at QuantumWise have implemented these methods in a software package (Atomistix ToolKit), which contains a graphical user interface and a Python scripting engine to make it both easy to use and yet powerful for experienced users.
After a brief introduction to some basics about the electronic structure and transport models that can be used in such simulations, The speaker will illustrate the key concepts with several examples. In this webinar, we will discuss advanced atomic-scale modeling of nanoelectronic devices in a wide range of areas, from ultrascaled CMOS to molecular electronics, graphene, nanowires and nanotubes. Topic: Atomic-scale Modeling of Nanoelectronic Devices With Atomistix ToolKit The NNIN/C at the University of Michigan will be hosting a presentation on “Atomic-scale Modeling of Nanoelectronic Devices With Atomistix ToolKit”, which will be broadcast live as a web based seminar.Ĭlick below to register to view this event broadcast.
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