Thermoelectric Power Factor Calculator for Nanocrystalline Composites

By Terence Musho1, Greg Walker2

1. West Virginia University 2. Vanderbilt University

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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Version 1.1.1w - published on 18 Mar 2015

doi:10.4231/D34746S5H cite this

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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:
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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Walker, D.G., - Vanderbilt University


Cite this work

Researchers should cite this work as follows:

  • Terence Musho; Greg Walker (2015), "Thermoelectric Power Factor Calculator for Nanocrystalline Composites," (DOI: 10.4231/D34746S5H).

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