First principles Monte Carlo simulation of charge transport in semiconductors
Yoder, Paul Douglas
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https://hdl.handle.net/2142/19667
Description
Title
First principles Monte Carlo simulation of charge transport in semiconductors
Author(s)
Yoder, Paul Douglas
Issue Date
1994
Doctoral Committee Chair(s)
Hess, Karl
Department of Study
Electrical and Computer Engineering
Discipline
Electrical Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Engineering, Electronics and Electrical
Language
eng
Abstract
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.
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