Band Structure Lab

Computes the electronic and phonon structure of various materials in the spatial configuration of bulk , quantum wells, and wires

Launch Tool

This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 3.1.1
Published on 03 Apr 2014 All versions

doi:10.4231/D3SF2MC1C cite this



Published on


Band structure Lab uses the sp3s*d5 tight binding method to compute E(k) for bulk, planar, and nanowire semiconductors. Using this tool, you can quickly compute and visualize the band structures of bulk semiconductors, thin films, and nanowires for various materials, growth orientations, and strain conditions. Physical parameters such as the bandgap and effective mass can also be obtained from the computed E(k). The bandedges and effective masses of the bulk materials and the nanostructures structures can be analyzed as a function of various strain conditions.

As explained in a related seminar, correct band structure is essential for modeling devices at the nano scale.

  • Chapter 5 of Quantum Transport by S. Datta (Cambridge, 2005)

Starting from version 2.0, the tool is now powered by a C code named OMEN. All previous versions were coded in Matlab.
Version 2.0 is a radical new release of the code and we are aware of several issues that are not fully stable. We very much appreciate feedback if certain features of the tool do not function properly. The last 1.X version of Band structure Lab is still available at the following link: Bandstructure Lab Version 1.2 (published).

Phyiscal Limitations:
  • Different Tight-binding models can give different electron and hole effective masses. This happens since different band models give different curvatures.Always a higher and more sophisticated band model will give better estimation of effective masses. Eg: sp3d5s* TB models give better estimate of effective mass compared to sp3s* TB models.

Known issues with Version 2.0:
  • bulk effective mass table is not correct for light, and heavy hole bands
  • charge self-consistent calculation appears to be unstable for some devices
  • nanowire dimensions exceeding 5-6nm in diameter appear to crash the simulations. More work is needed in the tool

Tool Versions
  • 2.0.1: Bug Fixes :
    • Strain sweep now provides correct band edges as well as effective mass values for bulk.

  • 2.0.1 New Features: Following new features will be available in the next release of the tool:
    • Transport effective masses for nanowires and UTB devices.
    • Self-consistent run for nanowire Gate all around FETs and DGMOS.

  • 2.0.2 Bugfixes:
    • Bulk effective masses for light, and heavy hole bands have been corrected.
    • Charge self-consistent simulations are now stable.
    • Biaxial strain sweep related error has been removed. Now all the results appear that have completed.(Answer to the biaxial question too.)

  • 2.0.2 New Features :
    • Transport effective masses for nanowires and UTB devices are now available.
    • Now 3D EK simulation data available with 3D bulk simulation as data file. (Answer to this question .
    • Self-consistent run for 1 gate bias now possible for Gate all around nanowire FETs and DGMOS.

  • 2.0.3 New Features
    • Parallel execution on 24 cores in an instant-on parallel computing environment where appropriate. Used for nanowires and ultra-thin bodies with not too large cross section.

    2.0.6 Bug-Fixes:
  • Fixed the tool tip for wires and utb making them more appropriate and correct. Fixed the problem pointed in this question

2.0.7 Bug-Fixes:
  • Some minor corrections done to the job submission script

  • 2.0.8 Bug-Fixes:
  • Fixed the 3D Bulk BZ representation. Now the simulation works on all clusters. Granted this wish
  • Fixed the bulk EK for InAs and obtain the correct effective masses.
  • Fixed the strain sweep for the Bulk materials. Also the discrepancy with the strain labels have been fixed which answers the question1 and question 2
  • Hydrostatic strain in InAs has been corrected.

    2.0.8 Improvements:
  • New strain model has been implemented in the code. This also answers this question .
  • Uniaxial strain [110] has been corrected for Bulk Silicon.

    2.0.9 Bug-Fixes:
  • Fixed the Strain calculation which broke in the last revision. This solves the problem recently reported here
  • UTB Ek for X2 direction corrected and also the fullband simulation corrected.
    2.0.9 Improvements:
  • The Abort button has been implemented in the tool now after some changes to the method of job launching and submission. This also answers this question .
  • Status messages while jobs are running have been changed and improved. Allows the users to get more up to date status of their jobs.

    3.0.0 Improvements:
  • Tool migrated to a new underlying simulation engine NEMO5 from OMEN. This has enhanced computational capabilites and can compute bandstructures of different wires and new geometries like Core-Shell. Can also perform self consistent E-k calculations for ultra thin bodies and wires. The last 2.0.15 version of Band structure Lab powered by OMEN is still available at the following link: Bandstructure Lab Version 2.0.15

    3.0.5 Improvements:
  • Effective mass calculation added.

    3.1.0 Improvements:
  • Phonon bandstructure calculation has been introduced
  • Alloy materials have been included with unfolding features. Collaboration: Simulation of larger structures and new materials can be done on collaborative basis. We would like to know what you want to achieve and we can work towards it. Please feel free to contact the developers of the tool.
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    Bandstructure Lab is based on the tight binding model of Boykin and Klimeck, and builds on the work of several Ph.D. students and other researchers:

    S. Mukherjee... Introduced phonons, random alloys beginning ver 3.1.0
    S. Mukherjee... Migration to NEMO5 beginning ver 3.0.0
    M. Luisier, A. Paul... Core C simulator, beginning with Version 2.0
    A. Paul, J. Geng... GUI development and OMEN integration of version 2.0, Code Matainance and improvements
    M. Luisier, N. Neophytou, Y. Liu... Core Matlab simulator, prior to Version 2.0
    A. Matsudaira, M. McLennan... GUI development of version 1.0
    R. Kim... Led the integration effort of Version 1.0
    J. Wang, N. Neophytou... Nanowire simulation theory
    A. Rahman... Bulk and thin-film simulation theory

    Sponsored by

    NCN@Purdue, MSD FCRP, SRC

    Cite this work

    Researchers should cite this work as follows:

    • For the tight-binding methodology: Gerhard Klimeck, Fabiano Oyafuso, Timothy B. Boykin, R. Chris Bowen, and Paul von Allmen, "Development of a Nanoelectronic 3-D (NEMO 3-D) Simulator for Multimillion Atom Simulations and Its Application to Alloyed Quantum Dots" (INVITED), Computer Modeling in Engineering and Science (CMES) Volume 3, No. 5 pp 601-642 (2002).
    • For nanowire model and results: Jing Wang, Anisur Rahman, Gerhard Klimeck and Mark Lundstrom, "Bandstructure and Orientation Effects in Ballistic Si and Ge Nanowire FETs", IEEE International Electron Devices Meeting (IEDM) Tech. Digest, pp. 537-540, Washington D. C., Dec. 5-7, 2005.
    • Samik Mukherjee; Abhijeet Paul; Neophytos Neophytou; Raseong Kim; Junzhe Geng; Michael Povolotskyi; Tillmann Christoph Kubis; Arvind Ajoy; Bozidar Novakovic; Sebastian Steiger; Michael McLennan; Mark Lundstrom; Gerhard Klimeck (2015), "Band Structure Lab," (DOI: 10.4231/D3SF2MC1C).

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