First principles Monte Carlo simulation of charge transport in semiconductors

A new multiscale method is presented for modeling charge transport across a semi-conductor heterointerface. It has the advantage of increase predictive power due to its treatment of the detailed mixing between Bloch and Tamm electronic states in the interface region; this is of critical importance when a transmission or reflection is accompanied by large changes in perpendicular wavevector, and in the presence of multiple transmission and reflection channels. The electron-phonon interaction is then examined in bulk silicon within the local density functional formalism. Intravalley and intervalley deformation potentials are calculated for a variety of transitions, and the model is compared with available data from both experimental and alternative calculation methods. The formalism developed in this thesis for the calculation of electron-phonon interaction strength is then applied to the calculation of matrix elements for an exhaustive set of transitions throughout the entire Brillouin zone and over a wide range of energies, taking into account the details of each phonon mode. These matrix elements are then incorporated into a unique Monte Carlo charge transport simulator with which transport statistics are calculated. Finally, a new method is presented for the calculation of spectral functions in crystalline solids.U of I OnlyETDs are only available to UIUC Users without author permissio