Si(100) nanowire FET

Setting up the geometry

Nanowire building
Passivating the structure
Relaxing the geometry

Define Gate

Zero gate voltage calculation
Doping the wire
Setting up the geometry
Custom builder

builders

nanowire

Hydrogen passivation of the
structure
Click the H-Passivator in the left hand toolbar.

Relaxing the geometry
DFT with the DoubleZetaPolarized (DZP) basis set is
the most accurate method but also the most time
consuming one.
Defining the Gate
Open Miscellaneous Spatial regions
1. Right-click in the white area of the widget to insert a new
metallic region.

2. Finally, transform the structure into a device configuration by
opening Device Tools Device From Bulk...
Zero Gate voltage Calculation
We will setup a calculation of the transmission
spectrum of a p-doped nanowire at zero gate
potential using the Extended Hckel model.

For this purpose:
Add a New Calculator.
Add Analysis/Transmission Spectrum.
Add Analysis/Electron Difference Density.
Add Analysis/Electrostatic Difference Potential

Doping the wire
Setting up the system as p-i-n junction.
Results in the shift in fermi levels of two electrodes.
Send the script to the editor using send to



Script is Ready..!!


Run it using Job Manager
Example
Variation of work function of a metal upon
coating with a insulator :

In this ultra-thin films of insulating materials
deposited on the metal substrate to vary the work function
of metal (to increase or decrease depending on the nature
of interface).
Working Methodology
Following Parameters were set for the simulations :

Grid mesh cutoff : 1000 eV during interface of Pt and
AgCl
Layers : 3 layers of Pt and 1 layer of AgCl for coating.
K-point sampling: 11x11x1 in case of interface
Poisson solver : Multigrid Solver ( Neumann condition
on left electrode and Dirichlet on right)
Surface cleavage : Pt(100)* and AgCl(100)*
Exchange Correlation : GGA, PW91

* quantities in braces indicate miller indices

Finding the work-function of the
material
Ghost Atoms is an atom with basis set but without any
pseudopotential core or charge. These are considered to be
in vacuum level (as they are placed far in the atomic scale,
though being near the surface).
As Work Function is the difference in energy between fermi
level of an atom and its vacuum level, these ghost atoms
brings ease in work function calculation.
Simulation Results

Thank You