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Band Structure Lab

Computes the electronic structure of various materials in the spatial configuration of bulk (infinitely periodic), quantum wells (confined in one dimension, infinitely periodic in 2 dimensions), and wires (confined in 2 dimensions and infinitely...

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Archive Version 2.0.8
Published on 26 Jan 2010
Latest version: 3.1.12. All versions

doi:10.4231/D3HM52J78 cite this

This tool is closed source.



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Bandstructure 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 bandstructures 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 Bandstructure 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
2.0.8 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. Wish List:
    • Allow other types of crystals and new materials to be simulated to obtain bandstructure.
    • Allow other bandstructure calculation like k.p.
    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:

    M. Luisier, A. Paul... Core C simulator, beginning with Version 2.0
    A. Paul... GUI development and OMEN integration of version 2.0
    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.
    • Abhijeet Paul; Mathieu Luisier; Neophytos Neophytou; raseong kim; Michael McLennan; Mark Lundstrom; Gerhard Klimeck (2015), "Band Structure Lab," (DOI: 10.4231/D3HM52J78).

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    Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.