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Fundamental Aspects of Semiconductor Device Modeling Associated With Discrete Impurities: Monte Carlo Simulation Scheme

We discuss the theoretical basis of the Boltzmann transport equation (BTE) and the Monte Carlo (MC) simulation scheme to take into account the discrete nature of impurities in semiconductor substrates. This is achieved by explicitly considering the self-consistent coupling between the BTE and Poisson’s equation and by separating the impurity potential into long- and short-range parts in those equations. We show that the Hartree potential is represented by the long-range part of the potential, whereas the scattering potential for the BTE is naturally derived within the framework, rather than an ad hoc assumption. The proposed scheme is validated by showing that MC simulations with discrete impurities in bulk can reproduce the conventional simulation results with the “jellium” impurity. Also, by including both static and dynamic potential fluctuations, the MC simulation can predict the correct mobility even under discrete impurities.