With the new generation of semiconductors based on nanoscaled heterostructures, modelling the electronic transport in such devices using the Boltzmann classical approaches is no longer available. The contacts effects in such components cannot be neglected. Moreover, classical or semi-classical methods do not take into account the energy levels modification when under a high electrical field. All these effects can be taken into consideration using the Density Functional Theory (DFT) within the Non-Equilibrium Green Functions Formalism (NEGFF) and effective mass approximation.

We will discuss the electronic transport in an AlGaN/GaN heterostructure in a ballistic regime where no carrier is subject to the scattering centres, by briefly presenting the principal aspects of the DFT and the NEGF formalism. Then we will show results of the implementation of this formalism in a sequential FORTRAN code, the main approximations, the main algorithm, the compute kernel and finally our strategy in parallelizing this code in order to study larger systems.

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