Sentaurus Materials Workbench Reference Manual¶
Introduction¶
Sentaurus Materials Workbench helps you to create material references and to set up input files for atomistic calculations using DFT calculations, or empirical potentials, or both. It can automate defect generation and includes several techniques and recipes to increase the accuracy of calculations. Furthermore, from the atomistic calculation results, Sentaurus Materials Workbench analyzes the results and generates the Sentaurus model parameters that can be used for different TCAD tools, but in particular for band structure generation needed for Sentaurus Device.
Note
The SMW scripts need to import the package explicitly. In other words, be sure to include
a from SMW import *
at the beginning of the scripts.
There are different modules or workflows under Sentaurus Materials Workbench. The following content describes its main capabilities.
Material specifications¶
Using MaterialSpecifications objects you can define computational settings for your calculations. Sentaurus Materials Workbench comes with a MaterialSpecificationsDatabase with predefined MaterialSpecifications for industry relevant materials. This database should be the starting point for most applications.
Bandstructure calibration¶
Class SentaurusBandstructureCalibration is used to obtain optimized parameters for
bandstructure models (e.g., effective mass, k.p) available to the Sentaurus
tools by
calibrating model bands to first-principles values. The typical calibration workflow is:
Atomistic nanowires or nanoslabs are built with
SMW
and its DFT bandstructure is calculated. Users input the desired crystal orientations and dimensions (height and width for nanowires, thickness for nanoslabs). All surfaces are passivated with hydrogen.Finite-element meshes, corresponding to the atomistic nanostructures, and model bandstructures are automatically calculated with
Sentaurus
tools.Sentaurus Process
is used to create structure meshes andSentaurus Band
to calculate model bandstructures.SMW
adjusts the model parameters (effective masses or k.p parameters) iteratively, following a conjugate-gradient minimization algorithm, until the band dispersion fromSentaurus Band
matches the DFT bandstructure. Parameters for bulk silicon are used as initial guess.
Class SentaurusBandstructureCalibration supports Silicon rectangular nanowires (Wire) and nanoslabs (Slab). Calibration of both conduction (effective-mass model, SentaurusWireEffectiveMassModel) and valence bands (k.p model, SentaurusWireKdotPmodel) are available for nanowires. Only calibration of valence bands (SentaurusSlabKdotPmodel) is supported.
Single defect specification and convergence studies¶
Formation energies and trap energy levels for a variety of defects and
supercell sizes can be done with ChargedPointDefect. An
overview of how to specify particular defects and perform convergence
studies can be read at the ChargedPointDefect
Notes.
The available defect classes are:
All to be run with:
Multilayer Builder¶
For an overall explanation on the multilayer builder features see Notes.
The available classes are:
GrainBoundaryScattering¶
The GrainBoundaryScattering calculates grain boundary resistances and specific resistivities of metal grain boundaries. For an overall explanation on the grain boundary scattering features see Notes.
The available classes are:
Full SMW package¶
- SMW
- Classes
- AlloyLayer
- AmorphousLayer
- CrystalLayer
- EmpiricalAmorphizationMethod
- FET2DAtomisticParameterExtraction
- FET2DDeviceSetupParameters
- FET2DSentaurusDeviceCharacteristics
- FET2DSentaurusModelCalibration
- GrainBoundaryScattering
- MaterialSpecifications
- MaterialSpecificationsDatabase
- MolecularDynamicsMeltQuench
- MultilayerBuilder
- SentaurusBandstructureCalibration
- SentaurusSlabKdotPmodel
- SentaurusWireEffectiveMassModel
- SentaurusWireKdotPmodel
- Slab
- SlabBandstructure
- TimeStampedForceBiasMonteCarloMeltQuench
- VacuumLayer
- Wire
- WireBandstructure
- Functions
- Classes