Quantum ATK Software Learning: From Atom to Device

Explore Quantum ATK software and its plug-ins, from bulk and coordinate tools to building nanostructures like nanoribbons and nanotubes, and manually define crystals for nanoelectronics.

Build structures with the builder and biller, generate Python scripts via the script generator, and manage calculations with the job manager, exploring transmission spectrum and projected local density of states.

Operate bulk tools on the unit cell to reveal crystal symmetry and space group, fit, merge, repeat, and transform units into supercells, swap axes, wrap atoms, and view lattice parameters.

Explore coordinating tools in quantum ATK to build graphene nanosheet cells, center structures, use the Custom Persuader for hydrogen or pseudo hydrogen, and edit coordinates via coordinate list.

Learn to build crystal structures with Quantum ATK using the Crystal Miller plugin, importing lattice parameters and atomic coordinates from databases to define tin selenite or graphene.

Explore armchair and zigzag nanoribbons in Quantum ATK, define width with hydrogen passivation. Compare nanoribbons to nanosheets and build nanotubes with single, double, or triple walls, including boron nitride ribbons.

Explore bulk and device calculations in Quantum ATK software, including graphene and silicon band structures, transport in nanoribbons, and molecular devices with current–voltage, density of states, and transmission spectra.

Load graphene from the database as a hexagonal unit cell and run a band-structure calculation, then analyze at the K point with Panda Structure analyzer to obtain the effective mass.

Explore transport in graphene nanoribbons, comparing armchair and zigzag types, and analyze how distortion and hydrogen saturation affect the transmission spectrum and band structure.

Design a p-n junction diode in quantum atk, model silicon band structure, set left p-type and right n-type regions, and analyze IV curves and projected local density of states.

Explore silicon nanowire fabrication, geometry optimization, and band-structure calculation to design a silicon nanowire field-effect transistor with cylindrical warp around gates, revealing a direct bandgap of 3.2 eV.

Construct a silicon nanowire transistor from a unit cell with cylindrical gate wrap, repeated along the C direction, and analyze IV characteristics, p-type doping, and electrostatic potential.

Design and simulate a p-i-n tunneling transistor in Quantum ATK, using indium arsenide as the channel, building a slab with dielectrics and gates, and applying p-type and n-type doping.

Run a tunneling transistor simulation to compare electrostatic difference potential and projected local density of states, revealing conduction and valence bands, bond bending, and a 0.68 eV bandgap.

Simulate a dtb-benzene molecule between two gold 111 surfaces, attach via anchor atoms, then run zero-bias device density of states, transmission spectrum, and projected local density of states analyses.