Thermoelectric Power Factor Calculator for Nanocrystalline Composites

Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions

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Archive Version 1.1
Published on 09 Jul 2009, unpublished on 20 Jul 2009 All versions

doi:10.4231/D3028PC7F cite this

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Abstract

Using ballistic NEGF, the fortran code calculates the Seebeck coefficient and electrical conductivity from IV characteristics on a 2d nanocrystalline composite structure. A temperature difference is imposed on the device, which produces a current (Seebeck effect). A bias is applied such that the net current in the device is zero. This applied bias is the Seebeck voltage. The slope of the IV curve at the Seebeck voltage is the electrical conductivity. The nanocrystal is assumed to have a square cross section. Reflective boundary conditions are imposed on the the top and bottom edge of the domain. 
Model Details:
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2d Effective Mass Hamiltonian
Ballistic Transport
Strained Crystal Material Band Structure
Anderson Mixing Self Consistent Method
Adaptive Integration Steps of Energy

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Fortran 95, LAPACK

Credits

Walker, D.G., - Vanderbilt University

References

http://telab.vuse.vanderbilt.edu/

Cite this work

Researchers should cite this work as follows:

  • Terence Musho, Greg Walker (2015), "Thermoelectric Power Factor Calculator for Nanocrystalline Composites," https://nanohub.org/resources/nccpf. (DOI: 10.4231/D3028PC7F).

    BibTex | EndNote

Tags

  1. 2D
  2. ballistic
  3. Ballistic Nanotransistor
  4. ballistic transport
  5. band structure
  6. computational electronics
  7. computational materials science
  8. computational science/engineering
  9. density of states
  10. device physics
  11. electronic cooling
  12. energy levels
  13. energy states
  14. Energy Transfer
  15. material properties
  16. materials
  17. materials science
  18. nanocircuits
  19. nanocomposites
  20. nanocrystalline deformation
  21. nanoelectronics
  22. Peltier coefficient
  23. photon detection
  24. quantum dots
  25. quantum-mechanical size quantization
  26. quantum mechanics
  27. quantum transport
  28. quantum wells
  29. Schroedinger
  30. Seebeck coefficient
  31. SiC
  32. Si. GaN
  33. silicon photonics
  34. Simulation
  35. simulation and modeling
  36. thermal effect
  37. Thermal motion
  38. thermal transport
  39. thermodynamics
  40. thermoelectricity/thermoelectrics
  41. transport/Boltzmann