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.

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