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Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions
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. Additionally, reflective boundary conditions are imposed on the the top and bottom edge of the domain.