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: 10.21981/D34746S5H).

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