Empirical Pseudopotential Method for the Band Structure Calculation of Strained-Silicon Germanium Materials

Abstract

The band structure of strained-silicon germanium (Si1 − xGex) is calculated as a preliminary step in developing a full band Monte Carlo (FBMC) simulator. The band structure for the alloy is calculated using the empirical pseudopotential method (EPM) within the virtual crystal approximation (VCA). Spin-orbit interaction is included into the calculation via the Lowdin quasi-degenerate perturbation theory, which significantly reduces the computation time. Furthermore, strain is included by utilizing basic elastic theory. Ultimately, the band structure for strained Si1 − xGex is calculated at various germanium concentrations.