High Precision, Full Potential Electronic Transport Simulator: Implementation and First Results

Abstract

During the work with this master s thesis a number of important upgrades has been madeto the Full Band Monte Carlo program that is under development at FFI.The program is now able to simulate charge transport in Hg0.72Cd0.28Te, thanks to introduction of a new ab initio numerical band structure. All necessary changes has been made to include electrons in the simulations, in addition to holes. The implemented algorithm used to calculate scattering rates has been modified to utilize interpolated values, and generalized to calculate both electron- and hole scattering rates. The selection of final states is now performed with very high precision, where the energy represented by the selected final state deviate by less than 10−6 eV from the predetermined final energy.The most important change is the fact that the Monte Carlo program is now able to simulate both electrons and holes in bulk Hg0.72Cd0.28Te, using a full band model for the valence and the conduction bands.The program was finally used to calculate electron mobility in bulk Hg0.72Cd0.28Te, andthe calculated electron mobility is in good agreement with other published simulation results.